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Details

Stereochemistry ACHIRAL
Molecular Formula C31H34F2N6O2
Molecular Weight 560.6375
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ENTRECTINIB

SMILES

CN1CCN(CC1)C2=CC(NC3CCOCC3)=C(C=C2)C(=O)NC4=NNC5=CC=C(CC6=CC(F)=CC(F)=C6)C=C45

InChI

InChIKey=HAYYBYPASCDWEQ-UHFFFAOYSA-N
InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)

HIDE SMILES / InChI
Molecular Formula C31H34F2N6O2
Molecular Weight 560.6375
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
123738
Substance Class Chemical
Created
by admin
on Sat Dec 16 09:22:26 UTC 2023
Edited
by admin
on Sat Dec 16 09:22:26 UTC 2023
Record UNII
L5ORF0AN1I
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ENTRECTINIB
INN   USAN   WHO-DD  
USAN   INN  
Official Name English
ENTRECTINIB [USAN]
Common Name English
RXDX-101
Code English
BENZAMIDE, N-(5-((3,5-DIFLUOROPHENYL)METHYL)-1H-INDAZOL-3-YL)-4-(4-METHYL-1-PIPERAZINYL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)AMINO)-
Systematic Name English
N-(5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL)-4-(4-METHYLPIPERAZIN-1YL)-2-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)BENZAMIDE
Systematic Name English
ENTRECTINIB [JAN]
Common Name English
ENTRECTINIB [MI]
Common Name English
Entrectinib [WHO-DD]
Common Name English
ROZLYTREK
Brand Name English
ENTRECTINIB [ORANGE BOOK]
Common Name English
NMS-E628
Code English
entrectinib [INN]
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C129825
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
FDA ORPHAN DRUG 587117
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
FDA ORPHAN DRUG 462414
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
FDA ORPHAN DRUG 462914
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
NCI_THESAURUS C1967
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
FDA ORPHAN DRUG 463014
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
Code System Code Type Description
EPA CompTox
DTXSID101026450
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
FDA UNII
L5ORF0AN1I
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
DRUG CENTRAL
5345
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
DRUG BANK
DB11986
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
INN
10132
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
DAILYMED
L5ORF0AN1I
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
SMS_ID
100000163524
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
RXCUI
2197862
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
USAN
CD-95
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
WIKIPEDIA
Entrectinib
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
PUBCHEM
25141092
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
EVMPD
SUB177830
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
ChEMBL
CHEMBL1983268
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
NCI_THESAURUS
C114984
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
CAS
1108743-60-7
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
MERCK INDEX
m12164
Created by admin on Sat Dec 16 09:22:27 UTC 2023 , Edited by admin on Sat Dec 16 09:22:27 UTC 2023
PRIMARY
Related Record Type Details
Structure of ENTRECTINIB
EXCRETED UNCHANGED
AMOUNT EXCRETED
FECAL
ANAPLASTIC LYMPHOMA KINASE
TARGET -> INHIBITOR
COMPETITIVE INHIBITOR
IC50
URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 1A4
METABOLIC ENZYME -> SUBSTRATE
MINOR
NT-3 GROWTH FACTOR RECEPTOR
TARGET -> INHIBITOR
INHIBITOR
IC50
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
Metabolism of entrectinib is primary mediated by CYP3A4 (> 90%)
MAJOR
HIGH AFFINITY NERVE GROWTH FACTOR RECEPTOR
TARGET -> INHIBITOR
INHIBITOR
IC50
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ROS
TARGET -> INHIBITOR
INHIBITOR
IC50
PLASMA PROTEIN FRACTION (HUMAN)
BINDER->LIGAND
BINDING
Related Record Type Details
Structure of N-DESMETHYL ENTRECTINIB
METABOLITE ACTIVE -> PARENT
MAJOR
PLASMA
Related Record Type Details
Structure of ENTRECTINIB
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
blood‐to‐plasma ratio PHARMACOKINETIC
Tmax PHARMACOKINETIC ORAL ADMINISTRATION

Biological Half-life PHARMACOKINETIC
NIH
NCATS
PRIVACY ACT
ACCESSIBILITY
DISCLAIMER
HHS VULNERABILITY DISCLOSURE
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