Details of the Drug

General Information of Drug (ID: DMVI9DM)

Drug Name
ETIOCHOLANOLONE
Synonyms
etiocholanolone; 5-Isoandrosterone; 53-42-9; Etiocholan-3alpha-ol-17-one; Aetiocholanolone; 3alpha-Etiocholanolone; 5beta-Androsterone; 3alpha-Hydroxy-5beta-androstan-17-one; 5b-androsterone; Androsterone, (5beta)-; UNII-97CGB1M48I; alpha-Etiocholanolone; 5.beta.-Androsterone; 5beta-Androstan-3alpha-ol-17-one; 3.alpha.-Etiocholanolone; NSC 50908; Androsterone, (5.beta.)-; CHEMBL85799; 97CGB1M48I; 3alpha-Hydroxyetiocholan-17-one; CHEBI:28195; Etiocholan-3.alpha.-ol-17-one; 3a-Hydroxy-5b-androstan-17-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 290.4
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H30O2
IUPAC Name
(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
Canonical SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
InChI
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
InChIKey
QGXBDMJGAMFCBF-BNSUEQOYSA-N
Cross-matching ID
PubChem CID
5880
ChEBI ID
CHEBI:28195
CAS Number
53-42-9
DrugBank ID
DB02854
TTD ID
D09MWG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Neurosteroid analogues. 11. Alternative ring system scaffolds: gamma-aminobutyric acid receptor modulation and anesthetic actions of benz[f]indenes. J Med Chem. 2006 Jul 27;49(15):4595-605.