Details of the Drug

General Information of Drug (ID: DMNIVOX)

Drug Name
GSK-0660
Synonyms
GSK0660; 1014691-61-2; GSK 0660; GSK-0660; CHEMBL592652; 3-[[[2-Methoxy-4-(phenylamino)phenyl]amino]sulfonyl]-2-thiophenecarboxylicacidmethylester; methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate; C19H18N2O5S2; methyl 3-(N-(2-methoxy-4-(phenylamino)phenyl)sulfamoyl)thiophene-2-carboxylate; 3-(((2-Methoxy-4-(phenylamino)phenyl)amino]sulfonyl)-2-thiophenecarboxylic acid methyl ester; 3-[[[2-METHOXY-4-(PHENYLAMINO)PHENYL]AMINO]SULFONYL]-2-THIOPHENECARBOXYLIC ACID METHYL ESTER
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) 418.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H18N2O5S2
IUPAC Name
methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate
Canonical SMILES
COC1=C(C=CC(=C1)NC2=CC=CC=C2)NS(=O)(=O)C3=C(SC=C3)C(=O)OC
InChI
InChI=1S/C19H18N2O5S2/c1-25-16-12-14(20-13-6-4-3-5-7-13)8-9-15(16)21-28(23,24)17-10-11-27-18(17)19(22)26-2/h3-12,20-21H,1-2H3
InChIKey
NDFKBGWLUHKMFY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46233311
ChEBI ID
CHEBI:94813
CAS Number
1014691-61-2
TTD ID
D06VBQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Peroxisome proliferator-activated receptor delta (PPARD) TT2JWF6 PPARD_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Angiopoietin-related protein 4 (ANGPTL4) OTQL5SPX ANGL4_HUMAN Gene/Protein Processing [3]
Carnitine O-palmitoyltransferase 1, liver isoform (CPT1A) OTI862QH CPT1A_HUMAN Gene/Protein Processing [3]
Cytochrome P450 1A1 (CYP1A1) OTE4EFH8 CP1A1_HUMAN Gene/Protein Processing [3]
Prostaglandin G/H synthase 2 (PTGS2) OT75U9M4 PGH2_HUMAN Gene/Protein Processing [4]
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
Peroxisome proliferator-activated receptor delta (PPARD) DTT PPARD 3.78E-01 9.87E-03 0.06
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3441).
2 Identification and characterization of 4-chloro-N-(2-{[5-trifluoromethyl)-2-pyridyl]sulfonyl}ethyl)benzamide (GSK3787), a selective and irreversibl... J Med Chem. 2010 Feb 25;53(4):1857-61.
3 (9)-Tetrahydrocannabinol upregulates fatty acid 2-hydroxylase (FA2H) via PPAR induction: A possible evidence for the cancellation of PPAR/-mediated inhibition of PPAR in MDA-MB-231?cells. Arch Biochem Biophys. 2019 Feb 15;662:219-225. doi: 10.1016/j.abb.2018.12.011. Epub 2018 Dec 13.
4 Cannabidiolic acid dampens the expression of cyclooxygenase-2 in MDA-MB-231 breast cancer cells: Possible implication of the peroxisome proliferator-activated receptor / abrogation. J Toxicol Sci. 2020;45(4):227-236. doi: 10.2131/jts.45.227.