NIROGACESTAT

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H41F2N5O
Molecular Weight	489.6441
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of NIROGACESTAT

Structure Search

SMILES

CCC[C@H](N[C@H]1CCC2=C(C1)C(F)=CC(F)=C2)C(=O)NC3=CN(C=N3)C(C)(C)CNCC(C)(C)C

InChI

InChIKey=VFCRKLWBYMDAED-REWPJTCUSA-N

InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C27H41F2N5O
Molecular Weight	489.6441
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 05:41:04 UTC 2023` Edited by `admin` on `Sat Dec 16 05:41:04 UTC 2023`
Record UNII	QZ62892OFJ
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

NIROGACESTAT

Official Name

English

PF-03084014

Code

English

(S)-2-(((S)-6,8-DIFLUORO-1,2,3,4-TETRAHYDRONAPHTHALEN-2-YL)AMINO)-N-(1-(2-METHYL-1-(NEOPENTYLAMINO)PROPAN-2-YL)-1H-IMIDAZOL-4-YL)PENTANAMIDE

Systematic Name

English

NIROGACESTAT [USAN]

Common Name

English

PENTANAMIDE, 2-(((2S)-6,8-DIFLUORO-1,2,3,4-TETRAHYDRO-2-NAPHTHALENYL)AMINO)-N-(1-(2-((2,2-DIMETHYLPROPYL)AMINO)-1,1-DIMETHYLETHYL)-1H-IMIDAZOL-4-YL)-, (2S)-

Systematic Name

English

(2S)-2-(((2S)-6,8-DIFLUORO-1,2,3,4-TETRAHYDRO-2-NAPHTHALENYL)AMINO)-N-(1-(2-((2,2-DIMETHYLPROPYL)AMINO)-1,1-DIMETHYLETHYL)-1H-IMIDAZOL-4-YL)PENTANAMIDE

Systematic Name

English

PF 3084014

Code

English

PF 03084014

Code

English

nirogacestat [INN]

Common Name

English

Nirogacestat [WHO-DD]

Common Name

English

PF-3084014

Code

English

Classification Tree Code System Code

FDA ORPHAN DRUG

636518

Created by admin on Sat Dec 16 05:41:04 UTC 2023 , Edited by admin on Sat Dec 16 05:41:04 UTC 2023

Code System Code Type Description

ChEMBL

CHEMBL1770916

Created by admin on Sat Dec 16 05:41:04 UTC 2023 , Edited by admin on Sat Dec 16 05:41:04 UTC 2023

PRIMARY

USAN

CD-151

Created by admin on Sat Dec 16 05:41:04 UTC 2023 , Edited by admin on Sat Dec 16 05:41:04 UTC 2023

PRIMARY

DRUG BANK

DB12005

Created by admin on Sat Dec 16 05:41:04 UTC 2023 , Edited by admin on Sat Dec 16 05:41:04 UTC 2023

PRIMARY

CAS

1290543-63-3

Created by admin on Sat Dec 16 05:41:04 UTC 2023 , Edited by admin on Sat Dec 16 05:41:04 UTC 2023

PRIMARY

FDA UNII

QZ62892OFJ

Created by admin on Sat Dec 16 05:41:04 UTC 2023 , Edited by admin on Sat Dec 16 05:41:04 UTC 2023

PRIMARY

CAS

865773-15-5

Created by admin on Sat Dec 16 05:41:04 UTC 2023 , Edited by admin on Sat Dec 16 05:41:04 UTC 2023

NON-SPECIFIC STEREOCHEMISTRY

PUBCHEM

46224413

Created by admin on Sat Dec 16 05:41:04 UTC 2023 , Edited by admin on Sat Dec 16 05:41:04 UTC 2023

PRIMARY

WIKIPEDIA

Nirogacestat

Created by admin on Sat Dec 16 05:41:04 UTC 2023 , Edited by admin on Sat Dec 16 05:41:04 UTC 2023

PRIMARY

SMS_ID

100000174650

Created by admin on Sat Dec 16 05:41:04 UTC 2023 , Edited by admin on Sat Dec 16 05:41:04 UTC 2023

PRIMARY

NCI_THESAURUS

C82383

Created by admin on Sat Dec 16 05:41:04 UTC 2023 , Edited by admin on Sat Dec 16 05:41:04 UTC 2023

PRIMARY

INN

10404

Created by admin on Sat Dec 16 05:41:04 UTC 2023 , Edited by admin on Sat Dec 16 05:41:04 UTC 2023

PRIMARY

EPA CompTox

DTXSID60235679

Created by admin on Sat Dec 16 05:41:04 UTC 2023 , Edited by admin on Sat Dec 16 05:41:04 UTC 2023

PRIMARY

Related Record Type Details


					9T1XY6L45Y

NIROGACESTAT HYDROBROMIDE

SALT/SOLVATE -> PARENT

Amount:


					9372WZW6L3

.GAMMA.-SECRETASE

TARGET -> INHIBITOR

Comments:

FREE ASSAY

Interaction Type:

REVERSIBLE

Qualification:

IC50

Amount:


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Interaction Type:

BINDING

Amount:


					22ES734693

MULTIDRUG RESISTANCE PROTEIN 1

TRANSPORTER -> SUBSTRATE


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> INHIBITOR

Qualification:

IC50

Amount:


					9372WZW6L3

.GAMMA.-SECRETASE

TARGET -> INHIBITOR

Comments:

Cellular assay using HEK293 cell line is 7.7 nM (0.34 nM free) for notch intracellular domain (NICD) inhibition

Qualification:

IC50

Amount:

Related Record Type Details


					QZ62892OFJ

ACTIVE MOIETY

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Volume of Distribution	PHARMACOKINETIC
Biological Half-life	PHARMACOKINETIC