Details of the Drug

General Information of Drug (ID: DM4GZBI)

Drug Name
Indolizine derivative 1
Synonyms PMID27718763-Compound-5
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 407.4
Topological Polar Surface Area (xlogp) 6.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H16F3NO2
IUPAC Name
1-[2-phenyl-1-[4-(trifluoromethyl)benzoyl]indolizin-3-yl]ethanone
Canonical SMILES
CC(=O)C1=C(C(=C2N1C=CC=C2)C(=O)C3=CC=C(C=C3)C(F)(F)F)C4=CC=CC=C4
InChI
InChI=1S/C24H16F3NO2/c1-15(29)22-20(16-7-3-2-4-8-16)21(19-9-5-6-14-28(19)22)23(30)17-10-12-18(13-11-17)24(25,26)27/h2-14H,1H3
InChIKey
GLIRMGCILWOVQU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71679723
TTD ID
D00CKV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 15-lipoxygenase (15-LOX) TTN9T81 LOX15_HUMAN Inhibitor [1]
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 15-Lipoxygenase inhibitors: a patent review.Expert Opin Ther Pat. 2016;26(1):65-88.
3 Discovery of platelet-type 12-human lipoxygenase selective inhibitors by high-throughput screening of structurally diverse libraries. Bioorg Med Chem. 2007 Nov 15;15(22):6900-8.
4 Lipoxygenase inhibitory constituents of the fruits of noni (Morinda citrifolia) collected in Tahiti. J Nat Prod. 2007 May;70(5):859-62.
5 Using enzyme assays to evaluate the structure and bioactivity of sponge-derived meroterpenes. J Nat Prod. 2009 Oct;72(10):1857-63.
6 Phospholipase A2 inhibitors. Curr Opin Lipidol. 2009 Aug;20(4):327-32.
7 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).
8 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006777)
9 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800020582)
10 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
11 Potent inhibitors of lipoprotein-associated phospholipase A(2): benzaldehyde O-heterocycle-4-carbonyloxime. Bioorg Med Chem Lett. 2006 Nov 1;16(21):5576-9.
12 (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.