Details of the Drug

General Information of Drug (ID: DMNTAYK)

Drug Name
PMID25416646-Compound-Figure2-K
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 514.2
Logarithm of the Partition Coefficient (xlogp) 6.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H12Cl4N2O3S
IUPAC Name
2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)benzenesulfonamide
Canonical SMILES
C1=CC=C2C(=C1)C=C(C=N2)OC3=C(C=C(C=C3Cl)NS(=O)(=O)C4=C(C=C(C=C4)Cl)Cl)Cl
InChI
InChI=1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H
InChIKey
NMRWDFUZLLQSBN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10229498
CAS Number
315224-26-1
UNII
E7ILQ6U50J
DrugBank ID
DB05490
TTD ID
D0G3KY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Peroxisome proliferator-activated receptor gamma (PPAR-gamma) TTZMAO3 PPARG_HUMAN Agonist [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Mediator of RNA polymerase II transcription subunit 1 (MED1) OTOO24C4 MED1_HUMAN Protein Interaction/Cellular Processes [2]
Peroxisome proliferator-activated receptor gamma (PPARG) OTHMARHO PPARG_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Peroxisome proliferator-activated receptor gamma (PPAR-gamma) DTT PPARG 2.41E-01 -0.06 -0.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 PPAR ligands and their therapeutic applications: a patent review (2008 - 2014).Expert Opin Ther Pat. 2015 Feb;25(2):175-91.
2 Selective Tissue Distribution Mediates Tissue-Dependent PPAR Activation and Insulin Sensitization by INT131, a Selective PPAR Modulator. Front Pharmacol. 2017 May 30;8:317. doi: 10.3389/fphar.2017.00317. eCollection 2017.
3 INT131: a selective modulator of PPAR gamma. J Mol Biol. 2009 Mar 13;386(5):1301-11. doi: 10.1016/j.jmb.2009.01.025.