BAY-X1005   Click here for help

GtoPdb Ligand ID: 5148

Synonyms: BAY X 1005 | DG-031 | veliflapon
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 6
Topological polar surface area 59.42
Molecular weight 361.17
XLogP 5.36
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(c1ccc(cc1)OCc1ccc2c(n1)cccc2)C1CCCC1
Isomeric SMILES OC(=O)[C@@H](c1ccc(cc1)OCc1ccc2c(n1)cccc2)C1CCCC1
InChI InChI=1S/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26)/t22-/m1/s1
InChI Key ZEYYDOLCHFETHQ-JOCHJYFZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetic acid
Synonyms Click here for help
BAY X 1005 | DG-031 | veliflapon
Database Links Click here for help
CAS Registry No. 128253-31-6
ChEMBL Ligand CHEMBL88712
GtoPdb PubChem SID 178101840
PubChem CID 123723
RCSB PDB Ligand QY1
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Tocris
BAY-X 1005
Cat. No. 3541