Details of the Drug

General Information of Drug (ID: DMUK1VX)

Drug Name
3,3'-(3-Phenylthiene-2,5-diyl)diphenol
Synonyms CHEMBL569885; BDBM50299649
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) 344.4
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H16O2S
IUPAC Name
3-[5-(3-hydroxyphenyl)-4-phenylthiophen-2-yl]phenol
Canonical SMILES
C1=CC=C(C=C1)C2=C(SC(=C2)C3=CC(=CC=C3)O)C4=CC(=CC=C4)O
InChI
InChI=1S/C22H16O2S/c23-18-10-4-8-16(12-18)21-14-20(15-6-2-1-3-7-15)22(25-21)17-9-5-11-19(24)13-17/h1-14,23-24H
InChIKey
ZQUCGOXYEIRCOX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44542047
ChEBI ID
CHEMBL569885
TTD ID
D0B6SF
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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 New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.