Details of the Drug

General Information of Drug (ID: DMHO56W)

Drug Name
Equilenin
Synonyms
EQUILENIN; 517-09-9; UNII-W8FTJ17C4J; 3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one; W8FTJ17C4J; Equilenina [Spanish]; 3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one; CCRIS 9075; Equilenin solution; EINECS 208-230-5; (13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one; BRN 2335367; EQU; 3-Hydroxyoestra-1,3,5(10),6,8-pentaen-17-one; 1ogz; 1ogx; 1w6y; AC1L9H0U; 4-08-00-01420 (Beilstein Handbook Reference); SCHEMBL120922; CHEMBL225546; DTXSID2052156; CTK8F9475; ZINC393154; LMST02010007; BDBM50423545
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) 266.3
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H18O2
IUPAC Name
(13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
Canonical SMILES
C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
InChIKey
PDRGHUMCVRDZLQ-WMZOPIPTSA-N
Cross-matching ID
PubChem CID
444865
ChEBI ID
CHEMBL34739
CAS Number
517-09-9
UNII
W8FTJ17C4J
DrugBank ID
DB03515
TTD ID
D08WDY
INTEDE ID
DR0594
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hydroxysteroid dehydrogenase 3-beta (HSD3B) TTZT9R2 3BHS1_HUMAN ; 3BHS2_HUMAN Inhibitor [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 The naphthol selective estrogen receptor modulator (SERM), LY2066948, is oxidized to an o-quinone analogous to the naphthol equine estrogen, equilenin. Chem Biol Interact. 2012 Mar 5;196(1-2):1-10.