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 Molecular Weight: 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Ki16425 is a competitive, potent and reversible antagonist to LPA1, LPA2 and LPA3 with Ki of 0.34 μM, 6.5 μM and 0.93 μM in RH7777 cell lines, respectively, shows no activity at LPA4, LPA5, LPA6.
A competitive inhibitor of EDG-2, EDG-4, and EDG-7.

Specifications

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Antagonist of the lysophosphatidic acid receptors LPA1and LPA3(Kivalues are 0.25 and 0.36μM respectively, in a GTPγS binding assay). Blocks LPA-induced dephosphorylation of Yes-associated protein (YAP) and WW domain-containing transcription regulator prot

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765418
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765418
• Canonical Smiles: 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)
• Isomeric SMILES: CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)O
• WGK Germany: 3
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: 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
• Refractive Index: 1.63
• Boil Point(°C): 623.7° C at 760 mmHg
• Melt Point(°C): 59.5-60.5°C
• Molecular Weight: 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