danazol   Click here for help

GtoPdb Ligand ID: 6942

Synonyms: Danocrine®
Approved drug PDB Ligand
danazol is an approved drug (FDA (1976))
Compound class: Synthetic organic
Comment: Danazol is a synthetic steroid with antigonadotropic and anti-estrogenic activities.
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2D Structure
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Physico-chemical Properties
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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
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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 Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1976))
International Nonproprietary Names Click here for help
INN number INN
2556 danazol
Synonyms Click here for help
Danocrine®
Database Links Click here for help
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
RCSB PDB Ligand QA1
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Wikipedia Danazol