Ligand id: 6745

Name: abiraterone

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 33.12
Molecular weight 349.24
XLogP 5.79
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Pinto-Bazurco Mendieta MA, Negri M, Jagusch C, Müller-Vieira U, Lauterbach T, Hartmann RW. (2008)
Synthesis, biological evaluation, and molecular modeling of abiraterone analogues: novel CYP17 inhibitors for the treatment of prostate cancer.
J. Med. Chem., 51 (16): 5009-18. [PMID:18672868]
2. Potter GA, Barrie SE, Jarman M, Rowlands MG. (1995)
Novel steroidal inhibitors of human cytochrome P45017 alpha (17 alpha-hydroxylase-C17,20-lyase): potential agents for the treatment of prostatic cancer.
J. Med. Chem., 38 (13): 2463-71. [PMID:7608911]