Ki16425 - Moligand™, ≥98% , Antagonist of GPR87;Antagonist of LPA 1 receptor;Antagonist of LPA 2 receptor;Antagonist of LPA 3 receptor, CAS No.355025-24-0, Antagonist of GPR87;Antagonist of LPA 1 receptor;Antagonist of LPA 2 receptor;Antagonist of LPA 3 receptor

CAS: 355025-24-0 Cat. No.: K126742 Formula: C₂₃H₂₃ClN₂O₅S Peso molecolare: 474.96

GRADE & PURITY Moligand™, ≥98%

Synonyms

C23H23ClN2O5S | 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid | BCP01848 | 3-(4-[4-([1-(2-chlorophenyl)ethoxy]carbonylamino)-3-methyl-5-isoxazolyl]benzylthio) propanoic acid | 3-[[4-[4

Storage

Conservare a -20°C

Shipped In

Cassetta del ghiaccio + cuscini per il ghiaccio

Panoramica

Ki16425 è un antagonista competitivo, potente e reversibile di LPA1, LPA2 e LPA3 con Ki rispettivamente di 0,34 μM, 6,5 μM e 0,93 μM nelle linee cellulari RH7777; non mostra alcuna attività nei confronti di LPA4, LPA5, LPA6.
Inibitore competitivo di EDG-2, EDG-4 e EDG-7.

Specifications

Sinonimi

C23H23ClN2O5S | 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid | BCP01848 | 3-(4-[4-([1-(2-chlorophenyl)ethoxy]carbonylamino)-3-methyl-5-isoxazolyl]benzylthio) propanoic acid | 3-[[4-[4

Specifiche e purezza

Moligand™, ≥98%

Meccanismi biochimici e fisiologici

Antagonista dei recettori dell'acido lisofosfatidico LPA1e LPA3 (i valori di Ki sono rispettivamente 0,25 e 0,36μM, in un saggio di legame con GTPγS). Blocca la de-fosforilazione indotta da LPA della proteina associata a Yes (YAP) e del regolatore di tras

Condizioni di conservazione di stoccaggio

Conservare a -20°C

Spedito in

Cassetta del ghiaccio + cuscini per il ghiaccio

Grado

Moligand™

Tipo di azione

ANTAGONIST

Meccanismo d'azione

Antagonist of GPR87;Antagonist of LPA 1 receptor;Antagonist of LPA 2 receptor;Antagonist of LPA 3 receptor

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 504765418
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765418
• Sorrisi canonici: CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)O
• IUPAC Name: 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
• InChIKey: LLIFMNUXGDHTRO-UHFFFAOYSA-N
• INCHI: 1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
• Isomeri SMILES: CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)O
• WGK Germania: 3
• Peso molecolare: 474.96
• Reaxy-Rn: 10208057
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10208057&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Chlorobenzenes Aryl chlorides Carbamate esters Heteroaromatic compounds Isoxazoles Organic carbonic acids and derivatives Sulfenyl compounds Azacyclic compounds Oxacyclic compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Carbonyl compounds Organonitrogen compounds Hydrocarbon derivatives Organochlorides Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Isoxazole - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Thioether - Dialkylthioether - Sulfenyl compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

Obiettivi associati (umani)

GPR87 Tchem G-protein coupled receptor 87 (0 Activities)

Discover Target: GPR87

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

LPAR3 Tchem Lysophosphatidic acid receptor 3 (2 Activities)

Discover Target: LPAR3

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

LPAR1 Tchem Lysophosphatidic acid receptor 1 (1 Activities)

Discover Target: LPAR1

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

LPAR2 Tchem Lysophosphatidic acid receptor 2 (1 Activities)

Discover Target: LPAR2

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

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

ENPP2 Tchem Autotaxin (2645 Activities)

Discover Target: ENPP2

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

Obiettivi associati (non umani)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solvent:DMSO, Max Conc. mg/mL: 47.5, Max Conc. mM: 100; Solvent:1eq. NaOH, Max Conc. mg/mL: 9.5, Max Conc. mM: 20
• Indice di rifrazione: 1.63
• Punto di ebollizione (°C): 623.7° C at 760 mmHg
• Punto di fusione (°C): 59.5-60.5°C
• Peso molecolare: 475.000 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 474.102 Da
• Monoisotopic Mass: 474.102 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 619.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1