danazol   

GtoPdb Ligand ID: 6942

Synonyms: Danocrine®
danazol is an approved drug (FDA (1976))
Compound class: Synthetic organic
Comment: Danazol is a synthetic steroid with antigonadotropic and anti-estrogenic activities.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 46.26
Molecular weight 337.2
XLogP 4.55
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C#CC1(O)CCC2C1(C)CCC1C2CCC2=Cc3c(CC12C)cno3
Isomeric SMILES C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=Cc3c(C[C@]12C)cno3
InChI InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
InChI Key POZRVZJJTULAOH-LHZXLZLDSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1976))
International Nonproprietary Names
INN number INN
2556 danazol
Synonyms
Danocrine®
Database Links
CAS Registry No. 17230-88-5 (source: SciFinder)
ChEBI CHEBI:4315
ChEMBL Ligand CHEMBL1479
DrugBank Ligand DB01406
DrugCentral Ligand 779
GtoPdb PubChem SID 178103524
PubChem CID 28417
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Wikipedia Danazol