GALETERONE

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Synonyms
Status
Molecule Category Free-form
UNII WA33E149SW

Structure

InChI Key PAFKTGFSEFKSQG-PAASFTFBSA-N
Smiles C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChI
InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H32N2O
Molecular Weight 388.56
AlogP 5.81
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 38.05
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Androgen Receptor antagonist ANTAGONIST PubMed PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 17 Cytochrome P450 family 17A Cytochrome P450 17A1
- 28.1-752 - - 50
Enzyme Cytochrome P450 Cytochrome P450 family 21 Cytochrome P450 family 21A Cytochrome P450 21A2
- 77.2 - - -
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
405-845 - - - 50-65
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
405-845 28.1-752 - - 26.55-93.8

Target Conservation

Protein: Cytochrome P450 17A1
Description: Steroid 17-alpha-hydroxylase/17,20 lyase
Organism : Homo sapiens
P05093 ENSG00000148795
Protein: Androgen Receptor
Description: Androgen receptor
Organism : Homo sapiens
P10275 ENSG00000169083

Cross References

Resources Reference
ChEMBL CHEMBL2105738
DrugBank DB12415
FDA SRS WA33E149SW
Guide to Pharmacology 8638
PDB TOK
PubChem 11188409
SureChEMBL SCHEMBL939234
ZINC ZINC000006718442
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