apalutamide

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

Classification
Compound class Synthetic organic
IUPAC Name
4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
International Nonproprietary Names
INN number INN
10118 apalutamide
Synonyms
ARN-509
ARN509
JNJ-56021927
Database Links
CAS Registry No. 956104-40-8 (source: WHO INN record)
ChEMBL Ligand CHEMBL3183409
PubChem CID 24872560
Search Google for chemical match using the InChIKey HJBWBFZLDZWPHF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HJBWBFZLDZWPHF
Search PubMed clinical trials apalutamide
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Comments
Apalutamide is a novel androgen receptor (AR) antagonist (antiandrogen) being investigated as a potential treatment for castration-resistant prostate cancer (CRPC) [2]. This compound (91) was discovered in a structure/activity relationship-guided medicinal chemistry program designed to identify antiandrogens devoid of agonistic activity in the setting of androgen receptor overexpression [1].