H2L 5765834 - ≥98% , CAS No.420841-84-5

CAS: 420841-84-5 Cat. No.: H286733 Formule: C₂₁H₁₂N₂O₇ Poids moléculaire: 404.33

GRADE & PURITY ≥98%

Synonyms

2-(3-(4-nitrophenoxy)phenyl)-1,3-dioxoisoindoline-5-carboxylicacid | SR-01000219364 | 2,3-Dihydro-2-(3-(4-nitrophenoxy)phenyl)-1,3-dioxo-1H-isoindole-5-carboxylic acid | AKOS024458388 | H2L-5765834 | SR-01000219364-1 | MS-26901 | 2-[3-(4-nitrophenoxy)phen

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

2-(3-(4-nitrophenoxy)phenyl)-1,3-dioxoisoindoline-5-carboxylicacid | SR-01000219364 | 2,3-Dihydro-2-(3-(4-nitrophenoxy)phenyl)-1,3-dioxo-1H-isoindole-5-carboxylic acid | AKOS024458388 | H2L-5765834 | SR-01000219364-1 | MS-26901 | 2-[3-(4-nitrophenoxy)phen

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

Antagonist of the lysophosphatidic acid receptors LPA1, LPA5and LPA3(IC50values are 94, 463 and 752 nM respectively). Exhibits no effect at LPA2or LPA4receptors.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

ANTAGONIST

Pureté

≥98%

Noms et identifiants

Pubchem Sid

504760471

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760471

Sourires canoniques

C1=CC(=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O

IUPAC Name

2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

InChIKey

HFYPTENHTPNXGP-UHFFFAOYSA-N

INCHI

1S/C21H12N2O7/c24-19-17-9-4-12(21(26)27)10-18(17)20(25)22(19)14-2-1-3-16(11-14)30-15-7-5-13(6-8-15)23(28)29/h1-11H,(H,26,27)

Isomères SMILES

C1=CC(=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O

Poids moléculaire

404.33

Reaxy-Rn

21040931

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21040931&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phthalimides Diarylethers Isoindoles Nitrobenzenes Phenoxy compounds Phenol ethers Nitroaromatic compounds N-substituted carboxylic acid imides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phthalimide - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Organic nitro compound - C-nitro compound - Azacycle - Organoheterocyclic compound - Carboxylic acid - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

Cibles associées (humaines)

LPAR1 Tchem Lysophosphatidic acid receptor 1 (2 Activities)

Discover Target: LPAR1

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

LPAR1 Tchem Lysophosphatidic acid receptor Edg-2 (779 Activities)

Discover Target: LPAR1

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

LPAR2 Tchem Lysophosphatidic acid receptor Edg-4 (418 Activities)

Discover Target: LPAR2

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

LPAR3 Tchem Lysophosphatidic acid receptor Edg-7 (471 Activities)

Discover Target: LPAR3

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

LPAR4 Tchem Lysophosphatidic acid receptor 4 (71 Activities)

Discover Target: LPAR4

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

LPAR5 Tchem Lysophosphatidic acid receptor 5 (213 Activities)

Discover Target: LPAR5

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

Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 40.43, Max Conc. mM: 100
• Poids moléculaire: 404.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 404.064 Da
• Monoisotopic Mass: 404.064 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 713.000
• 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