BICALUTAMIDE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L02BB03
UNII A0Z3NAU9DP
EPA CompTox DTXSID2022678

Structure

InChI Key LKJPYSCBVHEWIU-UHFFFAOYSA-N
Smiles CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChI
InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14F4N2O4S
Molecular Weight 430.38
AlogP 2.88
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 107.26
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Androgen Receptor antagonist ANTAGONIST DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 7.4
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 4
31-971 25-940 - 14-509 15.5-84
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
31-971 54-940 - 19-160.2 7.4-72
Mus musculus
- 670 - - -
Rattus norvegicus
- 25-850 - 14-509 45-83

Target Conservation

Protein: Androgen Receptor
Description: Androgen receptor
Organism : Homo sapiens
P10275 ENSG00000169083

Environmental Exposure

Environmental Exposure Map
Countries
Sweden

Cross References

Resources Reference
ChEBI 144093
ChEMBL CHEMBL409
DrugBank DB01128
DrugCentral 367
FDA SRS A0Z3NAU9DP
Human Metabolome Database HMDB0015260
Guide to Pharmacology 2863
PDB 198
PharmGKB PA164746255
PubChem 2375
SureChEMBL SCHEMBL3611
ZINC ZINC00538564
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