Details of the Drug

General Information of Drug (ID: DMEN9T4)

Drug Name

3,4'-(thiophene-2,4-diyl)diphenol

Synonyms

SCHEMBL1180505; CHEMBL505523; BDBM25855; VPHQUMICJYAMAM-UHFFFAOYSA-N; ZINC40835480; 3,4'-(2,4-Thiophenediyl)bisphenol; hydroxyphenyl substituted thiophene, 27; 3-[4-(4-Hydroxyphenyl)-2-thienyl]phenol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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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-[4-(4-hydroxyphenyl)thiophen-2-yl]phenol
Canonical SMILES: C1=CC(=CC(=C1)O)C2=CC(=CS2)C3=CC=C(C=C3)O
InChI: InChI=1S/C16H12O2S/c17-14-6-4-11(5-7-14)13-9-16(19-10-13)12-2-1-3-15(18)8-12/h1-10,17-18H
InChIKey: VPHQUMICJYAMAM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25093391
TTD ID: D0I5YT

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.