GS-444217   Click here for help

GtoPdb Ligand ID: 10430

PDB Ligand
Compound class: Synthetic organic
Comment: GS-444217 is an orally active and selective inhibitor of apoptosis signal-regulating kinase 1 (ASK1; MAP3K5) that was designed by Gilead Sciences. It has anti-fibrotic activity that is mediated via downstream inhibition of p38 MAP kinase pathway activation [2].
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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 411.18
XLogP 4.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1nccc(c1)n1cnc(c1)C1CC1)Nc1cccc(c1)c1nncn1C1CC1
Isomeric SMILES O=C(c1nccc(c1)n1cnc(c1)C1CC1)Nc1cccc(c1)c1nncn1C1CC1
InChI InChI=1S/C23H21N7O/c31-23(20-11-19(8-9-24-20)29-12-21(25-13-29)15-4-5-15)27-17-3-1-2-16(10-17)22-28-26-14-30(22)18-6-7-18/h1-3,8-15,18H,4-7H2,(H,27,31)
InChI Key ZGCMQKWOUIMBEP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(4-cyclopropylimidazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 385612190
PubChem CID 57504987
RCSB PDB Ligand S0L
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