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
CAS Number
1476-34-2
TTD ID
D03BZT

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.