Ki16198 - ≥98% , CAS No.355025-13-7

CAS: 355025-13-7 Cat. No.: K129869 Formula: C₂₄H₂₅ClN₂O₅S Peso molecolare: 488.98

GRADE & PURITY ≥98%

Synonyms

Acido propanoico, 3-[[4-[4-[[1-(2-clorofenil)etossil]carbonil]ammino]-3-metil-5-isossazolil]fenil]metil]tio]-, estere metilico

Storage

Conservare a -20°C

Shipped In

Cassetta del ghiaccio + cuscini per il ghiaccio

Panoramica

Il Ki16198 è l'estere metilico del Ki16425, che è un antagonista dell'LPA e inibisce la produzione di inositolo fosfato indotta dall'LPA1 e dall'LPA3 con un Ki rispettivamente di 0,34 μM e 0,93 μM, mostra un'inibizione più debole per l'LPA2, nessuna attività per l'LPA4, l'LPA5 e l'LPA6.

Specifications

Sinonimi

Acido propanoico, 3-[[4-[4-[[1-(2-clorofenil)etossil]carbonil]ammino]-3-metil-5-isossazolil]fenil]metil]tio]-, estere metilico

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Conservare a -20°C

Spedito in

Cassetta del ghiaccio + cuscini per il ghiaccio

Tipo di azione

ANTAGONIST

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 504765084
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765084
• Sorrisi canonici: CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)OC
• IUPAC Name: methyl 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoate
• InChIKey: HHVJBROTJWPHHX-UHFFFAOYSA-N
• INCHI: 1S/C24H25ClN2O5S/c1-15-22(26-24(29)31-16(2)19-6-4-5-7-20(19)25)23(32-27-15)18-10-8-17(9-11-18)14-33-13-12-21(28)30-3/h4-11,16H,12-14H2,1-3H3,(H,26,29)
• Isomeri SMILES: CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)OC
• Peso molecolare: 488.98
• Reaxy-Rn: 12298290
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12298290&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 Methyl esters Sulfenyl compounds Azacyclic compounds Dialkylthioethers Oxacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Isoxazole - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Dialkylthioether - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - 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 (non umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO 96 mg/mL Water <1 mg/mL Ethanol 35 mg/mL
• Peso molecolare: 489.000 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 488.117 Da
• Monoisotopic Mass: 488.117 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 634.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 355025-13-7, the molecular formula is C24H25ClN2O5S, and the molecular weight is 488.98 g/mol. InChIKey HHVJBROTJWPHHX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.