SB-431542   Click here for help

GtoPdb Ligand ID: 8216

Synonyms: compound 14 [1] | SB431542
PDB Ligand
Compound class: Synthetic organic
Comment: SB-431542 is reported as an ATP-competitive inhibitor of a group of related activin receptor-like kinases; ALK5 (TGFBR1) [1], ALK4 (ACVR1B) and ALK7 (ACVR1C) [2], which belong to the type I receptor serine/threonine kinase family. SB-431542 acts as a selective inhibitor of endogenous activin and TGFβ signalling but has no effect on bone morphogenetic protein signalling through the more divergent ALKs of the type I receptor serine/threonine kinase family.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 103.12
Molecular weight 384.12
XLogP 3.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=O)c1ccc(cc1)c1[nH]c(c(n1)c1ccccn1)c1ccc2c(c1)OCO2
Isomeric SMILES NC(=O)c1ccc(cc1)c1[nH]c(c(n1)c1ccccn1)c1ccc2c(c1)OCO2
InChI InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)
InChI Key FHYUGAJXYORMHI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide
Synonyms Click here for help
compound 14 [1] | SB431542
Database Links Click here for help
CAS Registry No. 301836-41-9
ChEMBL Ligand CHEMBL440084
GtoPdb PubChem SID 249565896
PubChem CID 4521392
RCSB PDB Ligand 85, 085
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SynPHARM 81808 (in complex with transforming growth factor beta receptor 1)
Wikipedia SB-431542

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Tocris
SB 431542
Cat. No. 1614