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
ChEBI ID
CHEMBL6034495
TTD ID
D0H9RP
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.