terfenadine   Click here for help

GtoPdb Ligand ID: 2608

Synonyms: RMI-9918 | Seldane® | Triludan®
Approved drug Immunopharmacology Ligand
terfenadine is an approved drug (FDA)
Compound class: Synthetic organic
Comment: Due to adverse effects on cardiac function, terfenadine has largely been superseded by its carboxylic acid metabolite fexofenadine. Terfenadine was completely withdrawn in the US in 1998.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 43.7
Molecular weight 471.31
XLogP 7.11
No. Lipinski's rules broken 1
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Canonical SMILES OC(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
Isomeric SMILES OC(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
InChI InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
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Molecular structure representations generated using Open Babel