Details of the Drug

General Information of Drug (ID: DMUGAT8)

Drug Name
2-Fluoro-4-[5-(3-hydroxyphenyl)-2-thienyl]phenol
Synonyms CHEMBL577338; 2-Fluoro-4-[5-(3-hydroxyphenyl)-2-thienyl]phenol; SCHEMBL1180589
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) 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
2-fluoro-4-[5-(3-hydroxyphenyl)thiophen-2-yl]phenol
Canonical SMILES
C1=CC(=CC(=C1)O)C2=CC=C(S2)C3=CC(=C(C=C3)O)F
InChI
InChI=1S/C16H11FO2S/c17-13-9-11(4-5-14(13)19)16-7-6-15(20-16)10-2-1-3-12(18)8-10/h1-9,18-19H
InChIKey
NRSWHXCLBQLBRC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25192477
TTD ID
D0M0KX

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]
Debrisoquine 4-hydroxylase (CYP2D6) TTVG215 CP2D6_HUMAN Inhibitor [1]
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

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) Jump to Detail Molecular Expression 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.