SELONSERTIB HYDROCHLORIDE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C24H24FN7O.ClH
Molecular Weight	481.953
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

Cl.CC(C)N1C=NN=C1C2=CC=CC(NC(=O)C3=CC(N4C=NC(=C4)C5CC5)=C(C)C=C3F)=N2

InChI

InChIKey=DQKKBHINKKMQHS-UHFFFAOYSA-N

InChI=1S/C24H24FN7O.ClH/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16;/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33);1H

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	C24H24FN7O
Molecular Weight	445.4921
Charge	0
Count

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

Description
Sources: http://www.gilead.com/news/press-releases/2016/4/gilead-presents-new-data-highlighting-progress-in-liver-fibrosis
Curator's Comment: Description was created based on several sources, including http://adisinsight.springer.com/drugs/800040265 https://www.ncbi.nlm.nih.gov/pubmed/25531162

Selonsertib, also known as GS-4997, is a small-molecule inhibitor of apoptosis signal-regulating kinase 1 (ASK1), which promotes inflammation, apoptosis and fibrosis in settings of increased oxidative stress associated with NASH pathogenesis. GS-4997 prevents the production of inflammatory cytokines, down-regulates the expression of genes involved in fibrosis, suppresses excessive apoptosis and inhibits cellular proliferation. GS-4997 is currently being evaluated in an ongoing Phase 2 study in patients with NASH and moderate to severe liver fibrosis.

Originator

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Mitogen-activated protein kinase kinase kinase 5 5 Target ID: CHEMBL5285 Sources: https://www.ncbi.nlm.nih.gov/pubmed/25531162	Inhibitor 8297

Conditions

Condition	Modality	Highest Phase	Product
Pulmonary arterial hypertension 35 Sources: https://clinicaltrials.gov/ct2/show/NCT02234141	Primary	Phase II 1132	Unknown Approved Use Unknown
Non-alcoholic fatty liver disease 30 Sources: https://clinicaltrials.gov/ct2/show/NCT02781584	Primary	Phase II 1132	Unknown Approved Use Unknown
Alcoholic hepatitis 3 Sources: https://clinicaltrials.gov/ct2/show/NCT02854631	Primary	Phase II 1132	Unknown Approved Use Unknown

Sourcing

Vendor/Aggregator	ID	URL
001 Chemical	DY443574	https://www.001chemical.com/chem/search?q=DY443574
1PlusChem LLC	1P00AC9X	https://www.1pchem.com/search?query=1P00AC9X
AChemBlock	M15697	http://www.achemblock.com/catalogsearch/result/?q=M15697
Aceschem	ACF020583	https://www.aceschem.com/catalog/search.do?q=ACF020583
Ambeed	A156190	http://www.ambeed.com/search/Search.html?keyword=A156190
ApexBio Technology	B7812	https://www.apexbt.com/catalogsearch/result/?q=B7812
AstaTech	40038	http://astatechinc.com/CPSResult.php?CRNO=40038
Axon MedChem	2956	https://www.axonmedchem.com/product/2956
BLD Pharm	BD448222	http://www.bldpharm.com/search/Search.html?keyword=BD448222
Capot Chemical	34610	https://www.capotchem.com/search.do?q=34610
Cayman Chemical	20972	http://www.caymanchem.com/app/template/Product.vm/catalog/20972
Chem Scene	CS-5328	http://www.chemscene.com/goproductList/searchProductList?productObj=CS-5328
ChemShuttle	169583	https://www.chemshuttle.com/catalogsearch/result/?q=169583
Combi-Blocks	QV-8702	http://www.combi-blocks.com/cgi-bin/find.cgi?QV-8702
Excenen	EX-A1150	http://www.excenen.com/searchresultlist.php?id=EX-A1150
Excenen	EX-A1618	http://www.excenen.com/searchresultlist.php?id=EX-A1618
Hairui	HR33769	http://www.hairuichem.com/en/product/search.do?q=HR33769
KeyOrganics	AS-35035	http://www.keyorganicsinc.com/bionet/catalogsearch/result?q=AS-35035
MedChem Express	HY-18938	https://www.medchemexpress.com/search.html?q=HY-18938&ft=&fa=&fp=
MolPort	MolPort-042-652-378	https://www.molport.com/shop/molecule-link/MolPort-042-652-378
Molcore	MC443574	http://www.molcore.com/CatMC443574.html
Molnova	M11920	https://www.molnova.com/en/serch-list.html?keywords=M11920
MuseChem	I001734	https://www.musechem.com/product/I001734.html
ShangHai Biochempartner	BCP17814	http://www.biochempartner.com/search_BCP17814
TargetMol	T3350	https://www.targetmol.com/search?keyword=T3350
Toronto Research Chemicals	S253800	https://www.trc-canada.com/product-detail/?CatNum=S253800
Toronto Research Chemicals	U830047	https://www.trc-canada.com/product-detail/?CatNum=U830047
Wonderchem	WC-009V1V	http://www.wonder-chem.com/search.html?text=WC-009V1V
eMolecules	71008775	https://orderbb.emolecules.com/search/#?query=71008775
eMolecules	89941024	https://orderbb.emolecules.com/search/#?query=89941024
mcule	MCULE-2187293989	https://mcule.com/MCULE-2187293989/

PubMed

Title	Date	PubMed
Design of a phase 2 clinical trial of an ASK1 inhibitor, GS-4997, in patients with diabetic kidney disease.	2015	25531162
A Quantitative Framework to Evaluate Proarrhythmic Risk in a First-in-Human Study to Support Waiver of a Thorough QT Study.	2015 Dec	26259519

Patents

Sample Use Guides

In Vivo Use Guide

Selonsertib tablets 2 mg, 6 mg, 18 mg for 48 weeks, administered orally once daily.

Route of Administration: Oral

In Vitro Use Guide

Unknown

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:18:26 GMT 2023` Edited by `admin` on `Sat Dec 16 10:18:26 GMT 2023`
Record UNII	A24IO3O2HW
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SELONSERTIB HYDROCHLORIDE

Common Name

English

BENZAMIDE, 5-(4-CYCLOPROPYL-1H-IMIDAZOL-1-YL)-2-FLUORO-4-METHYL-N-(6-(4-(1-METHYLETHYL)-4H-1,2,4-TRIAZOL-3-YL)-2-PYRIDINYL)-, HYDROCHLORIDE (1:1)

Systematic Name

English

Code System Code Type Description

FDA UNII

A24IO3O2HW

Created by admin on Sat Dec 16 10:18:26 GMT 2023 , Edited by admin on Sat Dec 16 10:18:26 GMT 2023

PRIMARY

SMS_ID

300000013051

Created by admin on Sat Dec 16 10:18:26 GMT 2023 , Edited by admin on Sat Dec 16 10:18:26 GMT 2023

PRIMARY

PUBCHEM

71654746

Created by admin on Sat Dec 16 10:18:26 GMT 2023 , Edited by admin on Sat Dec 16 10:18:26 GMT 2023

PRIMARY

CAS

1448428-05-4

Created by admin on Sat Dec 16 10:18:26 GMT 2023 , Edited by admin on Sat Dec 16 10:18:26 GMT 2023

PRIMARY

Details

SMILES

InChI

Originator

Approval Year

Targets

Conditions

Approved Use

Approved Use

Approved Use

Sourcing

PubMed

Patents

Sample Use Guides