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
CHEBI:15994
CAS Number
846-46-8
DrugBank ID
DB01561
TTD ID
D0T5MO

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.