Details of the Drug

General Information of Drug (ID: DMZHVFO)

Drug Name
4-[5-(3-Hydroxyphenyl)-2-thienyl]benzene-1,2-diol
Synonyms CHEMBL573003; 4-[5-(3-Hydroxyphenyl)-2-thienyl]benzene-1,2-diol; SCHEMBL1180066
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) 3.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H12O3S
IUPAC Name
4-[5-(3-hydroxyphenyl)thiophen-2-yl]benzene-1,2-diol
Canonical SMILES
C1=CC(=CC(=C1)O)C2=CC=C(S2)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C16H12O3S/c17-12-3-1-2-10(8-12)15-6-7-16(20-15)11-4-5-13(18)14(19)9-11/h1-9,17-19H
InChIKey
URXFYOORYZACQY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25192476
ChEBI ID
CHEMBL573003
TTD ID
D08OKP
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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.