ABIRATERONE ACETATE

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII EM5OCB9YJ6
EPA CompTox DTXSID3049043
Parent Compound: ABIRATERONE

Structure

InChI Key UVIQSJCZCSLXRZ-UBUQANBQSA-N
Smiles CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChI
InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H33NO2
Molecular Weight 391.56
AlogP 5.97
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 39.19
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Cytochrome P450 17A1 inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 17 Cytochrome P450 family 17A Cytochrome P450 17A1
- 17-18 - - -

Target Conservation

Protein: Cytochrome P450 17A1
Description: Steroid 17-alpha-hydroxylase/17,20 lyase
Organism : Homo sapiens
P05093 ENSG00000148795

Cross References

Resources Reference
ChEBI 68639
ChEMBL CHEMBL271227
DrugCentral 4176
FDA SRS EM5OCB9YJ6
Guide to Pharmacology 9288
KEGG D09701
PubChem 9821849
SureChEMBL SCHEMBL93715
ZINC ZINC000003809191
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