Details of the Drug

General Information of Drug (ID: DMJ3ZAI)

Drug Name
Lactam derivative 4
Synonyms PMID25470667-Compound-Figure5-7
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 508.7
Logarithm of the Partition Coefficient (xlogp) 7.1
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C29H40N4O4
IUPAC Name
2-[4-[4-(4-amino-2-octyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
Canonical SMILES
CCCCCCCCC1=NC(=C2C(=N1)OCCN(C2=O)C3=CC=C(C=C3)C4CCC(CC4)CC(=O)O)N
InChI
InChI=1S/C29H40N4O4/c1-2-3-4-5-6-7-8-24-31-27(30)26-28(32-24)37-18-17-33(29(26)36)23-15-13-22(14-16-23)21-11-9-20(10-12-21)19-25(34)35/h13-16,20-21H,2-12,17-19H2,1H3,(H,34,35)(H2,30,31,32)
InChIKey
AGYANLSXRVBLRK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
60164075
TTD ID
D0A8SI

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.