Details of the Drug

General Information of Drug (ID: DMXTLJE)

Drug Name
Ethyl estrone-16-methylcarboxylate
Synonyms SCHEMBL12379501
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) 356.5
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H28O4
IUPAC Name
ethyl 2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate
Canonical SMILES
CCOC(=O)CC1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2(C1=O)C)C=CC(=C4)O
InChI
InChI=1S/C22H28O4/c1-3-26-20(24)12-14-11-19-18-6-4-13-10-15(23)5-7-16(13)17(18)8-9-22(19,2)21(14)25/h5,7,10,14,17-19,23H,3-4,6,8-9,11-12H2,1-2H3/t14?,17-,18-,19+,22+/m1/s1
InChIKey
SRWMNPAYNHYCEU-LRHWGCDKSA-N
Cross-matching ID
PubChem CID
53319855
ChEBI ID
CHEMBL1627773
TTD ID
D01AVM
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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.