abiraterone   Click here for help

GtoPdb Ligand ID: 6745

PDB Ligand
Compound class: Synthetic organic
Comment: Abiraterone is the active from of the abiraterone acetate prodrug.
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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 1
Topological polar surface area 33.12
Molecular weight 349.24
XLogP 5.54
No. Lipinski's rules broken 1
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Canonical SMILES OC1CCC2(C(=CCC3C2CCC2(C3CC=C2c2cccnc2)C)C1)C
Isomeric SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2c2cccnc2)C)C1)C
InChI InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CYP17A1 Primary target of this compound Hs Inhibitor Inhibition 7.1 – 7.3 pIC50 - 1-2
pIC50 7.1 – 7.3 [1-2]