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
CHEMBL592652
CAS Number
1014691-61-2
TTD ID
D06VBQ
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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
Carnitine O-palmitoyltransferase 1, liver isoform (CPT1A) OTI862QH CPT1A_HUMAN Gene/Protein Processing [3]
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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.