Details of the Drug

General Information of Drug (ID: DMYZIG3)

Drug Name

3-[5-(3,4-Difluorophenyl)-2-thienyl]phenol

Synonyms

CHEMBL566521; 3-[5-(3,4-Difluorophenyl)-2-thienyl]phenol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

288.3

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H10F2OS
IUPAC Name: 3-[5-(3,4-difluorophenyl)thiophen-2-yl]phenol
Canonical SMILES: C1=CC(=CC(=C1)O)C2=CC=C(S2)C3=CC(=C(C=C3)F)F
InChI: InChI=1S/C16H10F2OS/c17-13-5-4-11(9-14(13)18)16-7-6-15(20-16)10-2-1-3-12(19)8-10/h1-9,19H
InChIKey: PKUPEZBIFLWEBN-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]

------------------------------------------------------------------------------------

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.