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
CHEBI:40799
CAS Number
897-06-3
DrugBank ID
DB07373
TTD ID
D0W9PF

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.