Details of the Drug

General Information of Drug (ID: DMDPY9N)

Drug Name

3-Fluoro-5-[5-(4-hydroxyphenyl)-2-thienyl]phenol

Synonyms

CHEMBL583520; 3-Fluoro-5-[5-(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)

286.3

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H11FO2S
IUPAC Name: 3-fluoro-5-[5-(4-hydroxyphenyl)thiophen-2-yl]phenol
Canonical SMILES: C1=CC(=CC=C1C2=CC=C(S2)C3=CC(=CC(=C3)F)O)O
InChI: InChI=1S/C16H11FO2S/c17-12-7-11(8-14(19)9-12)16-6-5-15(20-16)10-1-3-13(18)4-2-10/h1-9,18-19H
InChIKey: OWTLTMXTNPNZPH-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.