ENSARTINIB HYDROCHLORIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C26H27Cl2FN6O3.2ClH
Molecular Weight	634.357
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

Cl.Cl.C[C@@H](OC1=C(N)N=NC(=C1)C(=O)NC2=CC=C(C=C2)C(=O)N3C[C@H](C)N[C@H](C)C3)C4=C(Cl)C(F)=CC=C4Cl

InChI

InChIKey=IERUINQRGJAECT-ISUJJMBGSA-N

InChI=1S/C26H27Cl2FN6O3.2ClH/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28;;/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36);2*1H/t13-,14+,15-;;/m1../s1

HIDE SMILES / InChI

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

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

Molecular Formula	C26H27Cl2FN6O3
Molecular Weight	561.435
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
ALK tyrosine kinase receptor 25 Target ID: CHEMBL4247 Sources: https://www.ncbi.nlm.nih.gov/pubmed/21613408	Inhibitor 8297		0.4 nM [IC50]
Hepatocyte growth factor receptor 54 Target ID: CHEMBL3717 Sources: https://www.ncbi.nlm.nih.gov/pubmed/21613408	Inhibitor 8297		0.74 nM [IC50]

PubMed

Title	Date	PubMed
Insights into ALK-driven cancers revealed through development of novel ALK tyrosine kinase inhibitors.	2011 Jul 15	21613408

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:39:29 UTC 2023` Edited by `admin` on `Sat Dec 16 14:39:29 UTC 2023`
Record UNII	C2FR6VT1BQ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ENSARTINIB HYDROCHLORIDE

Official Name

English

3-PYRIDAZINECARBOXAMIDE, 6-AMINO-5-((1R)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY)-N-(4-(((3R,5S)-3,5-DIMETHYL-1-PIPERAZINYL)CARBONYL)PHENYL)-, HYDROCHLORIDE (1:2)

Systematic Name

English

ENSARTINIB DIHYDROCHLORIDE

Common Name

English

X-396 DIHYDROCHLORIDE

Code

English

6-AMINO-5-((1R)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY)- N-(4-((3R,5S)-3,5-DIMETHYLPIPERAZINE-1-CARBONYL)PHENYL)PYRIDAZINE-3-CARBOXAMIDE DIHYDROCHLORIDE

Systematic Name

English

ENSARTINIB HYDROCHLORIDE [USAN]

Common Name

English

Code System Code Type Description

CAS

2137030-98-7