Details of the Drug

General Information of Drug (ID: DMJP16K)

Drug Name
Bicyclic pyrimidine derivative 2
Synonyms PMID27718763-Compound-4
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 464.4
Topological Polar Surface Area (xlogp) 3.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C22H20F4N4O3
IUPAC Name
7-[[3-fluoro-4-[5-(trifluoromethyl)pyridin-3-yl]oxyphenyl]methoxy]-1,2,2-trimethyl-3H-imidazo[1,2-c]pyrimidin-5-one
Canonical SMILES
CC1(CN2C(=CC(=NC2=O)OCC3=CC(=C(C=C3)OC4=CN=CC(=C4)C(F)(F)F)F)N1C)C
InChI
InChI=1S/C22H20F4N4O3/c1-21(2)12-30-19(29(21)3)8-18(28-20(30)31)32-11-13-4-5-17(16(23)6-13)33-15-7-14(9-27-10-15)22(24,25)26/h4-10H,11-12H2,1-3H3
InChIKey
PPKNPJKYLRQSCE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
76853231
TTD ID
D0N8BA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Platelet-activating factor acetylhydrolase (PLA2G7) TTDNFMT PAFA_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
Platelet-activating factor acetylhydrolase (PLA2G7) DTT PLA2G7 5.33E-03 0.09 0.23
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Inhibitors of phospholipase A2 and their therapeutic potential: an update on patents (2012-2016).Expert Opin Ther Pat. 2017 Feb;27(2):217-225.
2 Phospholipase A2 inhibitors. Curr Opin Lipidol. 2009 Aug;20(4):327-32.
3 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. (Target id: 1432).
4 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006777)
5 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800020582)
6 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
7 Potent inhibitors of lipoprotein-associated phospholipase A(2): benzaldehyde O-heterocycle-4-carbonyloxime. Bioorg Med Chem Lett. 2006 Nov 1;16(21):5576-9.
8 (E)-Phenyl- and -heteroaryl-substituted O-benzoyl-(or acyl)oximes as lipoprotein-associated phospholipase A2 inhibitors. Bioorg Med Chem Lett. 2005 Mar 1;15(5):1525-7.