Details of the Drug

General Information of Drug (ID: DMSZLNE)

Drug Name
3'-(1-Benzothien-2-yl)biphenyl-3-ol
Synonyms CHEMBL1097016; BDBM50318420
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): 1 Molecular Weight (mw) 302.4
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H14OS
IUPAC Name
3-[3-(1-benzothiophen-2-yl)phenyl]phenol
Canonical SMILES
C1=CC=C2C(=C1)C=C(S2)C3=CC=CC(=C3)C4=CC(=CC=C4)O
InChI
InChI=1S/C20H14OS/c21-18-9-4-7-15(12-18)14-6-3-8-16(11-14)20-13-17-5-1-2-10-19(17)22-20/h1-13,21H
InChIKey
BQKUVAJYBNSSNI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46887555
ChEBI ID
CHEMBL1097016
TTD ID
D00PUR
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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 Novel estrone mimetics with high 17beta-HSD1 inhibitory activity. Bioorg Med Chem. 2010 May 15;18(10):3494-505.