Details of the Drug

General Information of Drug (ID: DMPL0BA)

Drug Name
ANDROSTENEDONE
Synonyms
androsta-1,4-diene-3,17-dione; Boldione; 1,4-Androstadiene-3,17-dione; 897-06-3; Androstadienedione; 1-Dehydroandrostenedione; NSC 49080; UNII-2166Q8568W; EINECS 212-977-2; ANDROSTA-1,4-DIEN-3,17-DIONE; CHEBI:40799; LUJVUUWNAPIQQI-QAGGRKNESA-N; Androstra-1,4-diene-3,17-dione; 2166Q8568W; (8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione; (8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-3,17(6H)-dione; ANB
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) 284.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H24O2
IUPAC Name
(8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C19H24O2/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/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKey
LUJVUUWNAPIQQI-QAGGRKNESA-N
Cross-matching ID
PubChem CID
13472
ChEBI ID
CHEMBL1078534
CAS Number
897-06-3
UNII
2166Q8568W
DrugBank ID
DB07373
TTD ID
D0W9PF
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Effects of steroid D-ring modification on suicide inactivation and competitive inhibition of aromatase by analogues of androsta-1,4-diene-3,17-dione. J Med Chem. 1989 Mar;32(3):651-8.