Details of the Drug

General Information of Drug (ID: DMKMYAJ)

Drug Name
6-oxo-estrone
Synonyms
6-Ketoestrone; 1476-34-2; 6-Oxoestrone; 6-Keto Estrone; CHEMBL1628005; 3-Hydroxyestra-1,3,5(10)-triene-6,17-dione; 6-oxo-estrone; Estra-1,3,5(10)-triene-6,17-dione, 3-hydroxy-; SCHEMBL1977286; DTXSID50514400; JOVYPIGRPWIXHQ-ONUSSAAZSA-N; MFCD00056399; BDBM50370698; ZINC13547985; 1,3,5(10)-Estratrien-3-ol-6,17-dione; C-44091; 3-Hydroxyestra-1,3,5(10)-triene-6,17-dione #
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) 284.3
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H20O3
IUPAC Name
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,17-dione
Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=O)C4=C3C=CC(=C4)O
InChI
InChI=1S/C18H20O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15,19H,4-7,9H2,1H3/t12-,13-,15+,18+/m1/s1
InChIKey
JOVYPIGRPWIXHQ-ONUSSAAZSA-N
Cross-matching ID
PubChem CID
12985714
ChEBI ID
CHEMBL1628005
CAS Number
1476-34-2
TTD ID
D03BZT
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA 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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Modification of estrone at the 6, 16, and 17 positions: novel potent inhibitors of 17beta-hydroxysteroid dehydrogenase type 1. J Med Chem. 2006 Feb 23;49(4):1325-45.