LY 311727 - ≥97% , CAS No.164083-84-5

CAS: 164083-84-5 Cat. No.: L341884 Molecular Weight: 430.43

GRADE & PURITY ≥97%

Synonyms

(3-{[1-benzyl-3-(carbamoylmethyl)-2-ethyl-1H-indol-5-yl]oxy}propyl)phosphonic acid | HY-107393 | NCGC00370857-01 | DTXSID80167706 | BDBM23771 | Ly 311727 | OPWQYOUZRHDKBR-UHFFFAOYSA-N | Phosphonic acid, (3-((3-(2-amino-2-oxoethyl)-2-ethyl-1-(phenylmethyl)

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

LY 311727 is a specific group II sPLA2 (phospholipase A2 (PLA2)) inhibitor which has been reported to attenuate VEGF-mediated platelet-activating factor (PAF) synthesis in HUVEC and BAEC cells.

Specifications

Synonyms

(3-{[1-benzyl-3-(carbamoylmethyl)-2-ethyl-1H-indol-5-yl]oxy}propyl)phosphonic acid | HY-107393 | NCGC00370857-01 | DTXSID80167706 | BDBM23771 | Ly 311727 | OPWQYOUZRHDKBR-UHFFFAOYSA-N | Phosphonic acid, (3-((3-(2-amino-2-oxoethyl)-2-ethyl-1-(phenylmethyl)

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCP(=O)(O)O)CC(=O)N
• IUPAC Name: 3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropylphosphonic acid
• InChIKey: OPWQYOUZRHDKBR-UHFFFAOYSA-N
• INCHI: 1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)
• Isomeric SMILES: CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCP(=O)(O)O)CC(=O)N
• WGK Germany: 3
• Molecular Weight: 430.43
• Reaxy-Rn: 7607479
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7607479&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: 3-alkylindoles Alkyl aryl ethers Substituted pyrroles Benzene and substituted derivatives Organic phosphonic acids Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organophosphorus compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - 3-alkylindole - Indole - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Organophosphonic acid - Organophosphonic acid derivative - Heteroaromatic compound - Pyrrole - Carboxamide group - Primary carboxylic acid amide - Ether - Carboxylic acid derivative - Azacycle - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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 (4 Activities)

Discover Target: PLA2G2A

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

PLA2G2A Tchem Phospholipase A2 group IIA (1079 Activities)

Discover Target: PLA2G2A

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

Phospholipase A2 (Bee) (126 Activities)

Explore this target

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

Cavia porcellus (23802 Activities)

Explore this target

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

Phospholipase A2, acidic (39 Activities)

Explore this target

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 (100 mM), and 1eq. NaOH (100 mM).
• Refractive Index: n20D1.62 (Predicted)
• Molecular Weight: 430.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 430.166 Da
• Monoisotopic Mass: 430.166 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 606.000
• 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