BMS493   

GtoPdb Ligand ID: 2641

Synonyms: BMS 493 | BMS-493
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 37.3
Molecular weight 404.18
XLogP 9.05
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)c1ccc(cc1)C=Cc1ccc2c(c1)C(=CCC2(C)C)C#Cc1ccccc1
Isomeric SMILES OC(=O)c1ccc(cc1)/C=C/c1ccc2c(c1)C(=CCC2(C)C)C#Cc1ccccc1
InChI InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+
InChI Key YCADIXLLWMXYKW-CMDGGOBGSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[(E)-2-[5,5-dimethyl-8-(2-phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl]benzoic acid
Synonyms
BMS 493 | BMS-493
Database Links
CAS Registry No. 215030-90-3 (source: Scifinder)
ChEMBL Ligand CHEMBL472172
GtoPdb PubChem SID 135650003
PubChem CID 9909190
RCSB PDB Ligand EQO
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Tocris
BMS 493
Cat. No. 3509