sPLA2 inhibitor - Moligand™,≥98% , Inhibitor of sPLA 2-2A, CAS No.393569-31-8, Inhibitor of sPLA 2-2A

CAS: 393569-31-8 Cat. No.: S339610 Formula: C₃₁H₃₇NO₄ Molecular Weight: 487.63 PubChem CID: 446400

GRADE & PURITY Moligand™, ≥98%

Synonyms

sPLA2 inhibitor 1 | KH064 | KH-064 | (4S)-4-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid | 1j1a | hnpsPLA2-IIa Inhibitor, 2b | BDBM82331 | HY-11059 | (4S)-4-(7-phenylheptanoylamino)-5-[4-(phenylmethoxy)phenyl]pentanoic acid | AKOS04074

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

sPLA2 inhibitor is a potent secretory Phospholipase A2 (sPLA2; Group IIa) inhibitor. The compuond is also a potent antiinflammatory agent and apoptosis inducer of lung cancer cells.

Specifications

Synonyms

sPLA2 inhibitor 1 | KH064 | KH-064 | (4S)-4-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid | 1j1a | hnpsPLA2-IIa Inhibitor, 2b | BDBM82331 | HY-11059 | (4S)-4-(7-phenylheptanoylamino)-5-[4-(phenylmethoxy)phenyl]pentanoic acid | AKOS04074

Specifications & Purity

Moligand™,≥98%

Storage

Protected from light,Store at -20°C,Argon charged

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

Inhibitor of sPLA 2-2A

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CCCCCCC(=O)NC(CCC(=O)O)CC2=CC=C(C=C2)OCC3=CC=CC=C3
• IUPAC Name: (4S)-4-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid
• InChIKey: KWLUIYFCMHKLKY-NDEPHWFRSA-N
• INCHI: 1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)CCCCCCC(=O)N[C@@H](CCC(=O)O)CC2=CC=C(C=C2)OCC3=CC=CC=C3
• WGK Germany: 3
• Alternate CAS: 393569-31-8
• PubChem CID: 446400
• Molecular Weight: 487.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Amphetamines and derivatives Phenoxy compounds Phenol ethers Medium-chain fatty acids Amino fatty acids Alkyl aryl ethers N-acyl amines Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gamma amino acid or derivatives - Amphetamine or derivatives - Phenoxy compound - Medium-chain fatty acid - Phenol ether - Alkyl aryl ether - Amino fatty acid - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Fatty acid - Benzenoid - N-acyl-amine - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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)

PLA2G2A Tchem Phospholipase A2, membrane associated (1 Activities)

Discover Target: PLA2G2A

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

HEK293 (82097 Activities)

Explore this target

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

Associated Targets(non-human)

PLA2G1B Phospholipase A2 group 1B (227 Activities)

Discover Target: PLA2G1B

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO: >20 mg/mL
• Sensitivity: Moisture & light sensitive
• Molecular Weight: 487.600 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 16
• Exact Mass: 487.272 Da
• Monoisotopic Mass: 487.272 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 604.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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