Rupitasertib

Investigational

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H19ClF3N5O
Molecular Weight	449.857
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

NC(=O)C1=CC=CC2=C1N=CN=C2N[C@H](CN3CCC3)C4=CC(=C(Cl)C=C4)C(F)(F)F

InChI

InChIKey=HXAUJHZZPCBFPN-QGZVFWFLSA-N

InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C21H19ClF3N5O
Molecular Weight	449.857
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Potency
Ribosomal protein S6 kinase beta-1 2 Target ID: P23443 Gene ID: 6198.0 Gene Symbol: RPS6KB1 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/27186432	Inhibitor 8504	1.0 nM [IC50]
RAC-alpha serine/threonine-protein kinase 1 Target ID: P31749 Gene ID: 207.0 Gene Symbol: AKT1 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/27186432	Inhibitor 8504	1.0 nM [IC50]
RAC-gamma serine/threonine-protein kinase 1 Target ID: Q9Y243 Gene ID: 10000.0 Gene Symbol: AKT3 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/27186432	Inhibitor 8504	1.0 nM [IC50]

C_max

Value	Dose	Analyte	Population
53 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	15 mg single, oral dose: 15 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
279 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	30 mg 1 times / day multiple, oral dose: 30 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
566 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	60 mg 1 times / day multiple, oral dose: 60 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
533 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	75 mg 1 times / day multiple, oral dose: 75 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
831 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	110 mg 1 times / day multiple, oral dose: 110 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
1300 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	160 mg 1 times / day multiple, oral dose: 160 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
1520 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	200 mg 1 times / day multiple, oral dose: 200 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
1920 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	240 mg 1 times / day multiple, oral dose: 240 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
2110 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	320 mg 1 times / day multiple, oral dose: 320 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
2490 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	380 mg 1 times / day multiple, oral dose: 380 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
87.3 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	30 mg single, oral dose: 30 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
177 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	60 mg single, oral dose: 60 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
269 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	75 mg single, oral dose: 75 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
246 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	110 mg single, oral dose: 110 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
543 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	160 mg single, oral dose: 160 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
472 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	200 mg single, oral dose: 200 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
590 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	240 mg single, oral dose: 240 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
802 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	320 mg single, oral dose: 320 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
1320 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	380 mg single, oral dose: 380 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
769.04 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	240 mg single, oral dose: 240 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: FASTED
934.92 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	240 mg single, oral dose: 240 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: FED

AUC

Value	Dose	Analyte	Population
759 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	15 mg single, oral dose: 15 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
5410 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	30 mg 1 times / day multiple, oral dose: 30 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
10000 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	60 mg 1 times / day multiple, oral dose: 60 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
9440 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	75 mg 1 times / day multiple, oral dose: 75 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
15500 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	110 mg 1 times / day multiple, oral dose: 110 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
23700 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	160 mg 1 times / day multiple, oral dose: 160 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
28400 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	200 mg 1 times / day multiple, oral dose: 200 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
31300 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	240 mg 1 times / day multiple, oral dose: 240 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
39700 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	320 mg 1 times / day multiple, oral dose: 320 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
41400 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	380 mg 1 times / day multiple, oral dose: 380 mg route of administration: Oral experiment type: MULTIPLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
1480 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	30 mg single, oral dose: 30 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
2730 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	60 mg single, oral dose: 60 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
4370 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	75 mg single, oral dose: 75 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
4200 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	110 mg single, oral dose: 110 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
8650 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	160 mg single, oral dose: 160 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
8180 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	200 mg single, oral dose: 200 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
9200 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	240 mg single, oral dose: 240 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
15200 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	320 mg single, oral dose: 320 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
16500 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	380 mg single, oral dose: 380 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
40016.18 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	240 mg single, oral dose: 240 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: FASTED
38626.33 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	240 mg single, oral dose: 240 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: FED

T_1/2

Value	Dose	Analyte	Population
30 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	15 mg single, oral dose: 15 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
30 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	30 mg single, oral dose: 30 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
30 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	60 mg single, oral dose: 60 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
30 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	75 mg single, oral dose: 75 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
30 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	110 mg single, oral dose: 110 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
30 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	160 mg single, oral dose: 160 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
30 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	200 mg single, oral dose: 200 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
30 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	240 mg single, oral dose: 240 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
30 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	320 mg single, oral dose: 320 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
30 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	380 mg single, oral dose: 380 mg route of administration: Oral experiment type: SINGLE co-administered:	M2698 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN

F_unbound

Value	Dose	Co-administered	Analyte	Population
2.2% EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/34407844/	unknown, unknown		M2698 plasma	Homo sapiens population: UNKNOWN age: UNKNOWN sex: UNKNOWN food status: UNKNOWN

Substance Class	Chemical Created by `admin` on `Tue Apr 01 21:14:48 GMT 2025` Edited by `admin` on `Tue Apr 01 21:14:48 GMT 2025`
Record UNII	0DXG50I4WD
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Rupitasertib

Official Name

English

M-2698

Preferred Name

English

4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide

Systematic Name

English

rupitasertib [INN]

Common Name

English

M2698

Code

English

8-QUINAZOLINECARBOXAMIDE, 4-(((1S)-2-(1-AZETIDINYL)-1-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)ETHYL)AMINO)-

Systematic Name

English

4-[[(1S)-2-(1-Azetidinyl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]-8-quinazolinecarboxamide

Systematic Name

English

(S)-4-((2-(AZETIDIN-1-YL)-1-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)ETHYL)AMINO)QUINAZOLINE-8-CARBOXAMIDE

Systematic Name

English

MSC-2363318A

Code

English

MSC2363318A

Code

English

Code System Code Type Description

DRUG BANK

DB15431