Ligand id: 9043

Name: apalutamide

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 121.42
Molecular weight 477.09
XLogP 3.78
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Jung ME, Ouk S, Yoo D, Sawyers CL, Chen C, Tran C, Wongvipat J. (2010)
Structure-activity relationship for thiohydantoin androgen receptor antagonists for castration-resistant prostate cancer (CRPC).
J. Med. Chem., 53 (7): 2779-96. [PMID:20218717]
2. Rathkopf DE, Morris MJ, Fox JJ, Danila DC, Slovin SF, Hager JH, Rix PJ, Chow Maneval E, Chen I, Gönen M et al.. (2013)
Phase I study of ARN-509, a novel antiandrogen, in the treatment of castration-resistant prostate cancer.
J. Clin. Oncol., 31 (28): 3525-30. [PMID:24002508]
3. Smith MR, Saad F, Chowdhury S, Oudard S, Hadaschik BA, Graff JN, Olmos D, Mainwaring PN, Lee JY, Uemura H et al.. (2018)
Apalutamide Treatment and Metastasis-free Survival in Prostate Cancer.
N. Engl. J. Med., 378 (15): 1408-1418. [PMID:29420164]