S-49076 HYDROCHLORIDE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C22H22N4O4S.ClH
Molecular Weight	474.96
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

Cl.O=C1CSC(=O)N1CC2=CC3=C(NC(=O)\C3=C/C4=CC(CN5CCOCC5)=CN4)C=C2

InChI

InChIKey=FPSAJUOIYZSJJA-NAIZSXBXSA-N

InChI=1S/C22H22N4O4S.ClH/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25;/h1-2,7-10,23H,3-6,11-13H2,(H,24,28);1H/b18-9-;

HIDE SMILES / InChI

Molecular Formula	C22H22N4O4S
Molecular Weight	438.499
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

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

Approval Year

Targets

Primary Target	Pharmacology	Potency
Hepatocyte growth factor receptor 54 Target ID: P08581 Gene ID: 4233.0 Gene Symbol: MET Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/23804704	Inhibitor 8297	1.0 nM [IC50]
Tyrosine-protein kinase receptor UFO 14 Target ID: P30530 Gene ID: 558.0 Gene Symbol: AXL Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/23804704	Inhibitor 8297	7.0 nM [IC50]
Tyrosine-protein kinase Mer 3 Target ID: Q12866 Gene ID: 10461.0 Gene Symbol: MERTK Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/23804704	Inhibitor 8297	2.0 nM [IC50]
Fibroblast growth factor receptor 6 Target ID: CHEMBL2095217 Sources: https://www.ncbi.nlm.nih.gov/pubmed/23804704	Inhibitor 8297
Tyrosine-protein kinase receptor UFO 14 Target ID: CHEMBL4895 Sources: https://www.ncbi.nlm.nih.gov/pubmed/26555154	Inhibitor 8297	7.0 nM [IC50]
Hepatocyte growth factor receptor 54 Target ID: CHEMBL3717 Sources: https://adisinsight.springer.com/drugs/800038590 \| https://www.ncbi.nlm.nih.gov/pubmed/28624695	Inhibitor 8297	1.0 nM [IC50]
Fibroblast growth factor receptor 1 45 Target ID: CHEMBL3650 Sources: https://www.ncbi.nlm.nih.gov/pubmed/28624695 \| https://adisinsight.springer.com/drugs/800038590 \| https://www.ncbi.nlm.nih.gov/pubmed/28619752 \| https://www.ncbi.nlm.nih.gov/pubmed/23804704	Antagonist 2778	18.0 nM [IC50]
Fibroblast growth factor receptor 2 25 Target ID: CHEMBL4142 Sources: https://www.ncbi.nlm.nih.gov/pubmed/23804704	Antagonist 2778	17.0 nM [IC50]
Fibroblast growth factor receptor 3 32 Target ID: CHEMBL2742 Sources: https://www.ncbi.nlm.nih.gov/pubmed/23804704	Antagonist 2778	15.0 nM [IC50]

PubMed

Title	Date	PubMed
S49076 is a novel kinase inhibitor of MET, AXL, and FGFR with strong preclinical activity alone and in association with bevacizumab.	2013 Sep	23804704
First-in-human phase I study of oral S49076, a unique MET/AXL/FGFR inhibitor, in advanced solid tumours.	2017 Aug	28624695
The MET/AXL/FGFR Inhibitor S49076 Impairs Aurora B Activity and Improves the Antitumor Efficacy of Radiotherapy.	2017 Oct	28619752

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:43:34 GMT 2023` Edited by `admin` on `Sat Dec 16 11:43:34 GMT 2023`
Record UNII	ALUH60KSL9
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

S-49076 HYDROCHLORIDE

Code

English

S-49076(HYDROCHLORIDE)

Code

English

3-(((3Z)-3-((4-(MORPHOLINOMETHYL)-1H-PYRROL-2-YL)METHYLENE)-2-OXO-INDOLIN-5-YL)METHYL)THIAZOLIDINE-2,4-DIONE HYDROCHLORIDE

Systematic Name

English

2,4-THIAZOLIDINEDIONE, 3-((2,3-DIHYDRO-3-((4-(4-MORPHOLINYLMETHYL)-1H-PYRROL-2-YL)METHYLENE)-2-OXO-1H-INDOL-5-YL)METHYL)-, HYDROCHLORIDE (1:1)

Systematic Name

English

Code System Code Type Description

FDA UNII

ALUH60KSL9

Created by admin on Sat Dec 16 11:43:34 GMT 2023 , Edited by admin on Sat Dec 16 11:43:34 GMT 2023

PRIMARY

PUBCHEM

101043621

Created by admin on Sat Dec 16 11:43:34 GMT 2023 , Edited by admin on Sat Dec 16 11:43:34 GMT 2023

PRIMARY

CAS

1265966-31-1

Created by admin on Sat Dec 16 11:43:34 GMT 2023 , Edited by admin on Sat Dec 16 11:43:34 GMT 2023

PRIMARY

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