BMS309403   Click here for help

GtoPdb Ligand ID: 6735

Synonyms: BMS 309403 | BMS-309403
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 63.83
Molecular weight 474.19
XLogP 7.61
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCc1c(c2ccccc2)c(nn1c1ccccc1c1cccc(c1)OCC(=O)O)c1ccccc1
Isomeric SMILES CCc1c(c2ccccc2)c(nn1c1ccccc1c1cccc(c1)OCC(=O)O)c1ccccc1
InChI InChI=1S/C31H26N2O3/c1-2-27-30(22-12-5-3-6-13-22)31(23-14-7-4-8-15-23)32-33(27)28-19-10-9-18-26(28)24-16-11-17-25(20-24)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35)
InChI Key SJRVJRYZAQYCEE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-[2-[5-ethyl-3,4-di(phenyl)pyrazol-1-yl]phenyl]phenoxy]acetic acid
Synonyms Click here for help
BMS 309403 | BMS-309403
Database Links Click here for help
CAS Registry No. 300657-03-8 (source: Scifinder)
ChEMBL Ligand CHEMBL247920
GtoPdb PubChem SID 178103346
PubChem CID 16122583
RCSB PDB Ligand T4B
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Tocris
BMS 309403
Cat. No. 5258