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
Logarithm of the Partition Coefficient (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.