Details of the Drug

General Information of Drug (ID: DMD0XIL)

Drug Name
Lactam derivative 3
Synonyms PMID25470667-Compound-Figure5-16
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 455.4
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C22H16F3N5O3
IUPAC Name
4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
Canonical SMILES
C1COC2=NC=NC(=C2C(=O)N1C3=CC4=C(C=C3)N(C=C4)C5=CC(=CC=C5)OC(F)(F)F)N
InChI
InChI=1S/C22H16F3N5O3/c23-22(24,25)33-16-3-1-2-14(11-16)29-7-6-13-10-15(4-5-17(13)29)30-8-9-32-20-18(21(30)31)19(26)27-12-28-20/h1-7,10-12H,8-9H2,(H2,26,27,28)
InChIKey
QBBURCWZLKKIPV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
74763144
TTD ID
D0H9RP

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.