PHTPP   Click here for help

GtoPdb Ligand ID: 3461

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 50.42
Molecular weight 423.08
XLogP 5.88
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc(cc1)c1c(nn2c1nc(cc2C(F)(F)F)C(F)(F)F)c1ccccc1
Isomeric SMILES Oc1ccc(cc1)c1c(nn2c1nc(cc2C(F)(F)F)C(F)(F)F)c1ccccc1
InChI InChI=1S/C20H11F6N3O/c21-19(22,23)14-10-15(20(24,25)26)29-18(27-14)16(11-6-8-13(30)9-7-11)17(28-29)12-4-2-1-3-5-12/h1-10,30H
InChI Key AEZPAUSGTAHLOQ-UHFFFAOYSA-N
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Estrogen receptor-β Hs Antagonist Antagonist 6.9 pKi - 1
pKi 6.9 (Ki 1.39x10-7 M) [1]