RILAPLADIB


Synonyms	Rilapladib SB-659032
Status
Molecule Category	UNKNOWN
UNII	O14CWE893Z
EPA CompTox	DTXSID50194281


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	NNBGCSGCRSCFEA-UHFFFAOYSA-N
Smiles	COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
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

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C40H38F5N3O3S
Molecular Weight	735.82
AlogP	8.4
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	12.0
Polar Surface Area	54.78
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	52.0

Bioactivity

Mechanism of Action	Action	Reference
LDL-associated phospholipase A2 inhibitor	INHIBITOR	PubMed PubMed


Protein: LDL-associated phospholipase A2 Description: Platelet-activating factor acetylhydrolase Organism : Homo sapiens Q13093 ENSG00000146070

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	0	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of LpPLA2 (unknown origin)	Homo sapiens	0.2512 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2104981
DrugBank	DB05119
FDA SRS	O14CWE893Z
Guide to Pharmacology	7376
PubChem	9918381
SureChEMBL	SCHEMBL2801812
ZINC	ZINC000003973276

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).