Details of the Drug

General Information of Drug (ID: DM3BV5S)

Drug Name
SB-381320
Synonyms CHEMBL56954; SB-381320; BDBM50102161; 1-{2-[4-(3,4-Dichloro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-2-(4-fluoro-benzylsulfanyl)-5-(2-methoxy-pyrimidin-5-ylmethyl)-1H-pyrimidin-4-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 629.5
Topological Polar Surface Area (xlogp) 4.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C29H27Cl2FN6O3S
IUPAC Name
1-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]pyrimidin-4-one
Canonical SMILES
COC1=NC=C(C=N1)CC2=CN(C(=NC2=O)SCC3=CC=C(C=C3)F)CC(=O)N4CCN(CC4)C5=CC(=C(C=C5)Cl)Cl
InChI
InChI=1S/C29H27Cl2FN6O3S/c1-41-28-33-14-20(15-34-28)12-21-16-38(29(35-27(21)40)42-18-19-2-4-22(32)5-3-19)17-26(39)37-10-8-36(9-11-37)23-6-7-24(30)25(31)13-23/h2-7,13-16H,8-12,17-18H2,1H3
InChIKey
ATFLNJHGWNOVTM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9939109
TTD ID
D0WW7A

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

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 (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.
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 Inhibitors of phospholipase A2 and their therapeutic potential: an update on patents (2012-2016).Expert Opin Ther Pat. 2017 Feb;27(2):217-225.
5 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006777)
6 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800020582)
7 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
8 Potent inhibitors of lipoprotein-associated phospholipase A(2): benzaldehyde O-heterocycle-4-carbonyloxime. Bioorg Med Chem Lett. 2006 Nov 1;16(21):5576-9.