rilapladib - Moligand™, ≥98% , LDL-associated phospholipase A2 inhibitor, CAS No.412950-08-4, LDL-associated phospholipase A2 inhibitor

CAS: 412950-08-4 Cat. No.: R613191 Formula: C₄₀H₃₈F₅N₃O₃S Molecular Weight: 735.8 PubChem CID: 9918381

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-[[(2,3-Difluorophenyl)methyl]thio]-N-[1-(2-methoxyethyl)-4-piperidinyl]-4-oxo-N-[[4'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]methyl]-1(4H)-quinolineacetamide | BDBM50205805 | Q27088554 | COTARNINE CHLORIDE [MI] | O14CWE893Z | SB-659032; SB659032; SB 65903

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Rilapladib (SB 659032) is a selective Lp-PLA2 (lipoprotein-associated phospholipase A2) inhibitor with an IC50 of 230 pM. Rilapladib (SB 659032) is also a PAFR (Platelet Activating Factor Receptor) antagonist.

Specifications

Synonyms

2-[[(2,3-Difluorophenyl)methyl]thio]-N-[1-(2-methoxyethyl)-4-piperidinyl]-4-oxo-N-[[4'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]methyl]-1(4H)-quinolineacetamide | BDBM50205805 | Q27088554 | COTARNINE CHLORIDE [MI] | O14CWE893Z | SB-659032; SB659032; SB 65903

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

LDL-associated phospholipase A2 inhibitor

Purity

≥98%

Product Properties

• ALogP: 8.1

Names and Identifiers

• Pubchem Sid: 528768737
• 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
• 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
• InChIKey: NNBGCSGCRSCFEA-UHFFFAOYSA-N
• 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
• Isomeric 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
• Alternate CAS: 412950-08-4
• PubChem CID: 9918381
• MeSH Entry Terms: 2-(2-((2,3-difluorobenzyl)sulfanyl)-4-oxoquinolin-1(4H)-yl)-N-(1-(2-methoxyethyl)piperidin-4-yl)-N-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)acetamide;rilapladib;SB-659032
• Molecular Weight: 735.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Hydroquinolones Trifluoromethylbenzenes Hydroquinolines Alkylarylthioethers Fluorobenzenes Vinylogous thioesters Pyridines and derivatives Piperidines Aryl fluorides Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Sulfenyl compounds Azacyclic compounds Dialkyl ethers Alkyl fluorides Organic oxides Carbonyl compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Dihydroquinolone - Trifluoromethylbenzene - Quinoline - Dihydroquinoline - Aryl thioether - Fluorobenzene - Alkylarylthioether - Halobenzene - Aryl fluoride - Aryl halide - Piperidine - Pyridine - Vinylogous thioester - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - Carboxamide group - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organosulfur compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PLA2G7 Tchem Platelet-activating factor acetylhydrolase (2 Activities)

Discover Target: PLA2G7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PLA2G7 Tchem LDL-associated phospholipase A2 (1338 Activities)

Discover Target: PLA2G7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 735.800 g/mol
• XLogP3: 8.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 735.255 Da
• Monoisotopic Mass: 735.255 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1200.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1