Details of the Drug

General Information of Drug (ID: DMTR8SZ)

Drug Name
3-(4-phenyl-6-(thiophen-3-yl)pyridin-2-yl)-phenol
Synonyms CHEMBL1095140
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): 1 Molecular Weight (mw) 329.4
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H15NOS
IUPAC Name
3-(4-phenyl-6-thiophen-3-ylpyridin-2-yl)phenol
Canonical SMILES
C1=CC=C(C=C1)C2=CC(=NC(=C2)C3=CSC=C3)C4=CC(=CC=C4)O
InChI
InChI=1S/C21H15NOS/c23-19-8-4-7-16(11-19)20-12-18(15-5-2-1-3-6-15)13-21(22-20)17-9-10-24-14-17/h1-14,23H
InChIKey
GZCPVCLLSOKGCF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46887132
TTD ID
D03JZQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA topoisomerase I (TOP1) TTGTQHC TOP1_HUMAN Inhibitor [1]
DNA topoisomerase II (TOP2) TT0IHXV TOP2A_HUMAN ; TOP2B_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
DNA topoisomerase I (TOP1) DTT TOP1 6.65E-01 0.2 0.39
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis, topoisomerase I and II inhibitory activity, cytotoxicity, and structure-activity relationship study of hydroxylated 2,4-diphenyl-6-aryl ... Bioorg Med Chem. 2010 May 1;18(9):3066-77.