Details of the Drug

General Information of Drug (ID: DM5NIE7)

Drug Name

3-(5-phenyl-2-thienyl)phenol

Synonyms

SCHEMBL1180118; CHEMBL457438; BDBM25847; 3-(5-phenylthiophen-2-yl)phenol; ZINC40847377; hydroxyphenyl substituted thiophene, 19

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)

252.3

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H12OS
IUPAC Name: 3-(5-phenylthiophen-2-yl)phenol
Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(S2)C3=CC(=CC=C3)O
InChI: InChI=1S/C16H12OS/c17-14-8-4-7-13(11-14)16-10-9-15(18-16)12-5-2-1-3-6-12/h1-11,17H
InChIKey: DVGFXRZFDOGHJL-UHFFFAOYSA-N

Cross-matching ID

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)

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.