Details of the Drug

General Information of Drug (ID: DMHI7Y2)

Drug Name
5alpha-Androstan-3,17-Dione
Synonyms
Androstanedione; 5alpha-Androstane-3,17-dione; 846-46-8; 5alpha-Androstan-3,17-dione; 5a-Androstanedione; 5-alpha-Androstane-3,17-dione; Dihydroandrostendione; 5alpha-Androstanedione; UNII-2KR72RNR8Z; Androstane-3,17-dione; 5.alpha.-Androstanedione; dihydroandrostenedione; 5a-Androstane-3,17-dione; 2KR72RNR8Z; A-androstane-3,17-dione; CHEMBL1230438; CHEBI:15994; 5.alpha.-Androsta-3,17-dione; RAJWOBJTTGJROA-WZNAKSSCSA-N; Androstane-3,17-dione, (5alpha)-; 5.alpha.-Androstane-3,17-dione; Androstane-3, (5.alpha.)-
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) 288.4
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H28O2
IUPAC Name
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Canonical SMILES
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
InChI
InChI=1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
InChIKey
RAJWOBJTTGJROA-WZNAKSSCSA-N
Cross-matching ID
PubChem CID
222865
ChEBI ID
CHEMBL1230438
CAS Number
846-46-8
UNII
2KR72RNR8Z
DrugBank ID
DB01561
TTD ID
D0T5MO
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estradiol 17 beta-dehydrogenase 1 (17-beta-HSD1) TTIWB6L DHB1_HUMAN Inhibitor [1]
Hydroxysteroid dehydrogenase 3-beta (HSD3B) TTZT9R2 3BHS1_HUMAN ; 3BHS2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.