Details of the Drug

General Information of Drug (ID: DMSFW9T)

Drug Name
3-[5-(4-hydroxyphenyl)-2-thienyl]phenol
Synonyms 3-[5-(4-Hydroxyphenyl)-2-thienyl]phenol; SCHEMBL1180468; CHEMBL457323; BDBM25850; PKHBRBMFZXTMIS-UHFFFAOYSA-N; ZINC40847645; 4,3'-(2,5-Thiophenediyl)bisphenol; hydroxyphenyl substituted thiophene, 22
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) 268.3
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H12O2S
IUPAC Name
3-[5-(4-hydroxyphenyl)thiophen-2-yl]phenol
Canonical SMILES
C1=CC(=CC(=C1)O)C2=CC=C(S2)C3=CC=C(C=C3)O
InChI
InChI=1S/C16H12O2S/c17-13-6-4-11(5-7-13)15-8-9-16(19-15)12-2-1-3-14(18)10-12/h1-10,17-18H
InChIKey
PKHBRBMFZXTMIS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25093386
ChEBI ID
CHEMBL457323
TTD ID
D01ZCG
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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
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.