APALUTAMIDE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L02BB05
UNII 4T36H88UA7
EPA CompTox DTXSID40241899

Structure

InChI Key HJBWBFZLDZWPHF-UHFFFAOYSA-N
Smiles CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChI
InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15F4N5O2S
Molecular Weight 477.44
AlogP 3.53
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 89.33
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Androgen Receptor antagonist ANTAGONIST PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
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
- 16-200 - 34.7-93 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 16-200 - 34.7-93 -

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3183409
DrugBank DB11901
DrugCentral 5278
FDA SRS 4T36H88UA7
Guide to Pharmacology 9043
PubChem 24872560
SureChEMBL SCHEMBL909297
ZINC ZINC000043174901
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