GW7647   Click here for help

GtoPdb Ligand ID: 2674

Synonyms: GW 7647 | GW-7647
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 5
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 94.94
Molecular weight 502.32
XLogP 7.9
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N(CCc1ccc(cc1)SC(C(=O)O)(C)C)CCCCC1CCCCC1)NC1CCCCC1
Isomeric SMILES O=C(N(CCc1ccc(cc1)SC(C(=O)O)(C)C)CCCCC1CCCCC1)NC1CCCCC1
InChI InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
InChI Key PKNYXWMTHFMHKD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[2-(4-cyclohexylbutyl-(cyclohexylcarbamoyl)amino)ethyl]phenyl]sulfanyl-2-methylpropanoic acid
Synonyms Click here for help
GW 7647 | GW-7647
Database Links Click here for help
BindingDB Ligand 50099491
CAS Registry No. 265129-71-3 (source: Scifinder)
ChEMBL Ligand CHEMBL21241
GtoPdb PubChem SID 135650339
PubChem CID 3392731
RCSB PDB Ligand 2VN
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Tocris
GW 7647
Cat. No. 1677