compound 4 [PMID: 16495056]   Click here for help

GtoPdb Ligand ID: 8832

Compound class: Synthetic organic
Comment: This compound is a terfenadine analogue. It is reported as a useful tool compound (pharmacological inhibitor) for investigating the function of human cytochrome P450 2J2 [1].
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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 10
Topological polar surface area 40.54
Molecular weight 455.28
XLogP 6.82
No. Lipinski's rules broken 1
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Canonical SMILES CCCc1ccc(cc1)C(=O)CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
Isomeric SMILES CCCc1ccc(cc1)C(=O)CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
InChI InChI=1S/C31H37NO2/c1-2-10-25-16-18-26(19-17-25)30(33)15-9-22-32-23-20-29(21-24-32)31(34,27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-19,29,34H,2,9-10,15,20-24H2,1H3
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CYP2J2 Hs Inhibitor Inhibition 6.8 pIC50 - 1
pIC50 6.8 (IC50 1.6x10-7 M) [1]
Description: Measuring CYP2J2-induced inhibition ebastine hydroxylation.