Pfizer compound 67 [PMID:18445527]   Click here for help

GtoPdb Ligand ID: 5805

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 67.66
Molecular weight 494.27
XLogP 8.24
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCc1ccccc1n1nc(cc1Oc1ccccc1NC(=O)Nc1ccc(cc1)C1CCCCC1)C
Isomeric SMILES CCc1ccccc1n1nc(cc1Oc1ccccc1NC(=O)Nc1ccc(cc1)C1CCCCC1)C
InChI InChI=1S/C31H34N4O2/c1-3-23-11-7-9-15-28(23)35-30(21-22(2)34-35)37-29-16-10-8-14-27(29)33-31(36)32-26-19-17-25(18-20-26)24-12-5-4-6-13-24/h7-11,14-21,24H,3-6,12-13H2,1-2H3,(H2,32,33,36)
InChI Key BLOWXIFVYOKSMX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(4-cyclohexylphenyl)-3-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea
Database Links Click here for help
Specialist databases
GPCRdb Ligand Pfizer compound 67 [PMID:18445527]
Other databases
ChEMBL Ligand CHEMBL255724
GtoPdb PubChem SID 178102430
PubChem CID 24743975
Search Google for chemical match using the InChIKey BLOWXIFVYOKSMX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BLOWXIFVYOKSMX
UniChem Compound Search for chemical match using the InChIKey BLOWXIFVYOKSMX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BLOWXIFVYOKSMX-UHFFFAOYSA-N