bazedoxifene   Click here for help

GtoPdb Ligand ID: 7355

Synonyms: Conbriza® | TSE-424 | Viviant® | WAY-140424
Approved drug PDB Ligand
bazedoxifene is an approved drug (EMA (2009), FDA (2013))
Compound class: Synthetic organic
Comment: Bazedoxifene is a selective estrogen receptor modulator (SERM).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 57.86
Molecular weight 470.26
XLogP 6.5
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)OCCN1CCCCCC1)c1ccc(cc1)O
Isomeric SMILES Oc1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)OCCN1CCCCCC1)c1ccc(cc1)O
InChI InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
InChI Key UCJGJABZCDBEDK-UHFFFAOYSA-N
References
1. Miller CP, Collini MD, Tran BD, Harris HA, Kharode YP, Marzolf JT, Moran RA, Henderson RA, Bender RH, Unwalla RJ et al.. (2001)
Design, synthesis, and preclinical characterization of novel, highly selective indole estrogens.
J Med Chem, 44 (11): 1654-7. [PMID:11356100]