Details of the Drug

General Information of Drug (ID: DM40GJ8)

Drug Name

3-[5-(4-Hydroxyphenyl)-3-thienyl]phenol

Synonyms

CHEMBL462513; SCHEMBL1180467; BDBM25853; ZINC40393334; 4,3'-(2,4-Thiophenediyl)bisphenol; hydroxyphenyl substituted thiophene, 25

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

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Albendazole monooxygenase (CYP3A4)	TTXV4FI	CP3A4_HUMAN	Inhibitor	[1]
Estradiol 17 beta-dehydrogenase 1 (17-beta-HSD1)	TTIWB6L	DHB1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Albendazole monooxygenase (CYP3A4)	DTT	CYP3A4	1.02E-14	-3.12	-2.25

Molecular Expression Atlas (MEA)

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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.