Details of the Drug

General Information of Drug (ID: DM25M8D)

Drug Name
Pyridine-carboximide derivative 1
Synonyms PMID25470667-Compound-Figure5-5
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 521.6
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C31H27N3O5
IUPAC Name
2,2-dimethyl-3-[5-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]pyridin-2-yl]pyridin-2-yl]oxypropanoic acid
Canonical SMILES
CC1=C(OC2=C1C=C(C=C2)C3=CC=CC=C3)C(=O)NC4=CN=C(C=C4)C5=CN=C(C=C5)OCC(C)(C)C(=O)O
InChI
InChI=1S/C31H27N3O5/c1-19-24-15-21(20-7-5-4-6-8-20)9-13-26(24)39-28(19)29(35)34-23-11-12-25(32-17-23)22-10-14-27(33-16-22)38-18-31(2,3)30(36)37/h4-17H,18H2,1-3H3,(H,34,35)(H,36,37)
InChIKey
WBSJFAVPZLMOLD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
52917274
TTD ID
D0OT8R

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Diacylglycerol acyltransferase 1 (DGAT1) TTF8P9I DGAT1_HUMAN Inhibitor [1]
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
Diacylglycerol acyltransferase 1 (DGAT1) DTT DGAT1 3.51E-01 -0.41 -0.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Acyltransferase inhibitors: a patent review (2010-present).Expert Opin Ther Pat. 2015 Feb;25(2):145-58.