BMS-833923   Click here for help

GtoPdb Ligand ID: 8202

Synonyms: BMS 833923 | BMS833923 | XL 139 | XL-139 | XL139
Compound class: Synthetic organic
Comment: BMS-833923 is a high affinity antagonist of the class frizzled GPCR, smoothened (SMO) [1,3]. BMS-833923 is compound 163 in patent US8222263 [2].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 78.94
Molecular weight 473.22
XLogP 5.76
No. Lipinski's rules broken 1
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Canonical SMILES CNCc1ccc(c(c1)NC(=O)c1ccc(cc1)Nc1nc2ccccc2c(n1)c1ccccc1)C
Isomeric SMILES CNCc1ccc(c(c1)NC(=O)c1ccc(cc1)Nc1nc2ccccc2c(n1)c1ccccc1)C
InChI InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
BMS 833923 | BMS833923 | XL 139 | XL-139 | XL139
Database Links Click here for help
CAS Registry No. 1059734-66-5
GtoPdb PubChem SID 249565882
PubChem CID 57662985
Search Google for chemical match using the InChIKey KLRRGBHZCJLIEL-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey KLRRGBHZCJLIEL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KLRRGBHZCJLIEL-UHFFFAOYSA-N