CC-401 Hydrochloride - 10mM in DMSO , CAS No.1438391-30-0

CAS: 1438391-30-0 Cat. No.: C421613 Fórmula: C₂₂H₂₄N₆O.HCl Peso molecular: 424.93

GRADE & PURITY 10mM in DMSO

Synonyms

1H-​Indazole,3-​[3-​[2-​(1-​piperidinyl)​ethoxy]​phenyl]​-​5-​(1H-​1,​2,​4-​triazol-​5-​yl)​-​,hydrochloride (1:1)

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

CC-401 Hydrochloride CC-401 is a potent inhibitor of JNK with at least 40-fold selectivity against other related kinases.

Specifications

Sinónimos

1H-​Indazole,3-​[3-​[2-​(1-​piperidinyl)​ethoxy]​phenyl]​-​5-​(1H-​1,​2,​4-​triazol-​5-​yl)​-​,hydrochloride (1:1)

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

CC-401 is a potent inhibitor of JNK with at least 40-fold selectivity against other related kinases.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Tipo de acción

INHIBITOR

Nombres e identificadores

Pubchem Sid

528763682

Sonrisas canónicas

C1CCN(CC1)CCOC2=CC=CC(=C2)C3=NNC4=C3C=C(C=C4)C5=NC=NN5.Cl

IUPAC Name

3-[3-(2-piperidin-1-ylethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole;hydrochloride

InChIKey

OIBVXKYKWOUGAO-UHFFFAOYSA-N

INCHI

1S/C22H24N6O.ClH/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21;/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27);1H

Isómeros SMILES

C1CCN(CC1)CCOC2=CC=CC(=C2)C3=NNC4=C3C=C(C=C4)C5=NC=NN5.Cl

CAS alternativo

395104-30-0

Peso molecular

424.93

Reaxy-Rn

38842372

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38842372&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Indazoles Phenoxy compounds Phenol ethers Alkyl aryl ethers Piperidines Triazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Benzopyrazole - Indazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Piperidine - Heteroaromatic compound - 1,2,4-triazole - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive.
• Peso molecular: 424.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 424.178 Da
• Monoisotopic Mass: 424.178 Da
• Topological Polar Surface Area: 82.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 516.000
• 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: 2

XLogP3