DEFACTINIB

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C20H21F3N8O3S
Molecular Weight	510.493
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of DEFACTINIB

Structure Search

SMILES

CNC(=O)C1=CC=C(NC2=NC=C(C(NCC3=NC=CN=C3N(C)S(C)(=O)=O)=N2)C(F)(F)F)C=C1

InChI

InChIKey=FWLMVFUGMHIOAA-UHFFFAOYSA-N

InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)

HIDE SMILES / InChI

Molecular Formula	C20H21F3N8O3S
Molecular Weight	510.493
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 01:27:16 UTC 2023` Edited by `admin` on `Sat Dec 16 01:27:16 UTC 2023`
Record UNII	53O87HA2QU
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

DEFACTINIB

Official Name

English

N-METHYL-4-((4-(((3-METHYL(METHYLSULFONYL)AMINOPYRAZIN-2-YL)METHYL)AMINO)-5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL)AMINO)BENZAMIDE

Systematic Name

English

DEFACTINIB [USAN]

Common Name

English

Defactinib [WHO-DD]

Common Name

English

PF-04554878

Code

English

VS-6063

Code

English

defactinib [INN]

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C129825

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

NCI_THESAURUS

C1742

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

FDA ORPHAN DRUG

463514

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

NCI_THESAURUS

C1967

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

Code System Code Type Description

ChEMBL

CHEMBL3137331

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

PRIMARY

CAS

1073154-85-4

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

PRIMARY

FDA UNII

53O87HA2QU

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

PRIMARY

SMS_ID

100000168455

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

PRIMARY

INN

9928

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

PRIMARY

PUBCHEM

25117126

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

PRIMARY

CAS

1345713-71-4

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

NO STRUCTURE GIVEN

EPA CompTox

DTXSID901025937

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

PRIMARY

EVMPD

SUB181837

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

PRIMARY

DRUG BANK

DB12282

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

PRIMARY

USAN

AB-92

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

PRIMARY

NCI_THESAURUS

C79809

Created by admin on Sat Dec 16 01:27:16 UTC 2023 , Edited by admin on Sat Dec 16 01:27:16 UTC 2023

PRIMARY

Related Record Type Details


					L2S469LM49

DEFACTINIB HYDROCHLORIDE

SALT/SOLVATE -> PARENT


					51B004R24I

FOCAL ADHESION KINASE 1

TARGET -> INHIBITOR


					G6KWV0AZ9F

PROTEIN-TYROSINE KINASE 2-BETA

TARGET -> INHIBITOR

Related Record Type Details


					53O87HA2QU

ACTIVE MOIETY