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]
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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

Combinatorial Drugs (CBD)

Repurposed Drugs (RPD)

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]

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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.