selonsertib   Click here for help

GtoPdb Ligand ID: 9040

Synonyms: GS-4997
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Selonsertib is an orally bioavailable apoptosis signal-regulating kinase 1 (ASK1= mitogen-activated protein kinase kinase kinase 5, MAP3K5) inhibitor being investigated for its anti-fibrotic activity. It is compound I in patent US8742126 [2]. Development as a treatment for nonalcoholic steatohepatitis (NASH) was unsuccessful.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 90
Molecular weight 445.2
XLogP 5.68
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1cc(c(cc1F)C)n1cnc(c1)C1CC1)Nc1cccc(n1)c1nncn1C(C)C
Isomeric SMILES O=C(c1cc(c(cc1F)C)n1cnc(c1)C1CC1)Nc1cccc(n1)c1nncn1C(C)C
InChI InChI=1S/C24H24FN7O/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)
InChI Key YIDDLAAKOYYGJG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide
International Nonproprietary Names Click here for help
INN number INN
10049 selonsertib
Synonyms Click here for help
GS-4997
Database Links Click here for help
CAS Registry No. 1448428-04-3 (source: PubChem)
GtoPdb PubChem SID 315661125
PubChem CID 71245288
RCSB PDB Ligand NJV
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