Details of the Drug

General Information of Drug (ID: DMW7XFQ)

Drug Name

3,3'-Thiene-2,4-diyldiphenol

Synonyms

3,3'-Thiene-2,4-diyldiphenol; SCHEMBL1180152; CHEMBL461027; BDBM25856; FIVXNZZSAFLVFQ-UHFFFAOYSA-N; ZINC40391436; hydroxyphenyl substituted thiophene, 28

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-(3-hydroxyphenyl)thiophen-2-yl]phenol
Canonical SMILES: C1=CC(=CC(=C1)O)C2=CC(=CS2)C3=CC(=CC=C3)O
InChI: InChI=1S/C16H12O2S/c17-14-5-1-3-11(7-14)13-9-16(19-10-13)12-4-2-6-15(18)8-12/h1-10,17-18H
InChIKey: FIVXNZZSAFLVFQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25093392
TTD ID: D08OQX

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	Design, synthesis, biological evaluation and pharmacokinetics of bis(hydroxyphenyl) substituted azoles, thiophenes, benzenes, and aza-benzenes as p... J Med Chem. 2008 Nov 13;51(21):6725-39.