LY 311727 - ≥97% , CAS No.164083-84-5

CAS: 164083-84-5 Cat. No.: L341884 Peso molecular: 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

Descripción general

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

Sinónimos

(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)

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: 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)
• Isómeros SMILES: CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCP(=O)(O)O)CC(=O)N
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO (100 mM), and 1eq. NaOH (100 mM).
• Índice de refracción: n20D1.62 (Predicted)
• Peso molecular: 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