SJ 172550 - ≥95% , CAS No.431979-47-4

CAS: 431979-47-4 Cat. No.: S342243 Formula: C₂₂H₂₁ClN₂O₅ Peso molecolare: 428.87 Numero EC: 664-413-3 PubChem CID: 1317464

GRADE & PURITY ≥95%

Synonyms

Inibitore MDMX II | metile 2-[2-cloro-6-etossi-4-[(3-metil-5-osso-1-fenilpirazolo-4-ilidene)metil]fenossi]acetato

Storage

Conservare a 2-8°C

Shipped In

Ghiaccio umido

Panoramica

SJ 172550 è un inibitore di MDMX che lega reversibilmente MDMX e inibisce l'interazione MDMX-p53 nelle colture cellulari. È stato inoltre segnalato per indurre l'apoptosi attraverso la liberazione di p53.

Specifications

Sinonimi

Inibitore MDMX II | metile 2-[2-cloro-6-etossi-4-[(3-metil-5-osso-1-fenilpirazolo-4-ilidene)metil]fenossi]acetato

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Conservare a 2-8°C

Spedito in

Ghiaccio umido

Purezza

≥95%

Nomi e identificatori

• Pubchem Sid: 528767101
• Sorrisi canonici: CCOC1=C(C(=CC(=C1)C=C2C(=NN(C2=O)C3=CC=CC=C3)C)Cl)OCC(=O)OC
• IUPAC Name: methyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
• InChIKey: RKKFQJXGAQWHBZ-LICLKQGHSA-N
• INCHI: 1S/C22H21ClN2O5/c1-4-29-19-12-15(11-18(23)21(19)30-13-20(26)28-3)10-17-14(2)24-25(22(17)27)16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3/b17-10+
• Isomeri SMILES: CCOC1=C(C(=CC(=C1)/C=C/2\C(=NN(C2=O)C3=CC=CC=C3)C)Cl)OCC(=O)OC
• WGK Germania: 3
• PubChem CID: 1317464
• Peso molecolare: 428.87

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Chlorobenzenes Alkyl aryl ethers Pyrazolones Aryl chlorides Methyl esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Pyrazolinone - Methyl ester - Pyrazoline - Carboxylic acid ester - Carboxylic acid derivative - Ether - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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)

MDM2 Tchem E3 ubiquitin-protein ligase Mdm2 (0 Activities)

Discover Target: MDM2

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

MDM4 Tchem Protein Mdm4 (0 Activities)

Discover Target: MDM4

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

HepG2 (196354 Activities)

Explore this target

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

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: Soluble in DMSO (≥30 mg/ml ).
• Indice di rifrazione: n20D1.59 (Predicted)
• Punto di ebollizione (°C): ~560.8° C at 760 mmHg (Predicted)
• Punto di fusione (°C): 238.65° C (Predicted)
• Peso molecolare: 428.900 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 428.114 Da
• Monoisotopic Mass: 428.114 Da
• Topological Polar Surface Area: 77.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 689.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1