Details of the Drug

General Information of Drug (ID: DMB9861)

Drug Name
Rilapladib
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Phase 1 [1]
Cardiovascular disease BA00-BE2Z Phase 1 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 735.8
Logarithm of the Partition Coefficient (xlogp) 8.1
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C40H38F5N3O3S
IUPAC Name
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
Canonical SMILES
COCCN1CCC(CC1)N(CC2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)C(=O)CN4C5=CC=CC=C5C(=O)C=C4SCC6=C(C(=CC=C6)F)F
InChI
InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3
InChIKey
NNBGCSGCRSCFEA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9918381
ChEBI ID
CHEMBL2104981
CAS Number
412950-08-4
UNII
O14CWE893Z
DrugBank ID
DB05119
TTD ID
D05GZD
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phospholipase A2 (PLA2G1B) TT9V5JH PA21B_HUMAN Modulator [3]
Platelet-activating factor acetylhydrolase (PLA2G7) TTDNFMT PAFA_HUMAN Inhibitor [4]
Thymidine kinase 1 (TK1) TTP3QRF KITH_HUMAN Inhibitor [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Arteriosclerosis
ICD Disease Classification BD40
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 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. (Ligand id: 7376).
2 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800018454)
3 Effect of treatment for 12 weeks with rilapladib, a lipoprotein-associated phospholipase A2 inhibitor, on arterial inflammation as assessed with 18F-fluorodeoxyglucose-positron emission tomography imaging.J Am Coll Cardiol.2014 Jan 7-14;63(1):86-8.
4 Phospholipase A2 inhibitors. Curr Opin Lipidol. 2009 Aug;20(4):327-32.
5 Trichomonas vaginalis thymidine kinase: purification, characterization and search for inhibitors. Biochem J. 1998 Aug 15;334 ( Pt 1):15-22.