(S)-Crizotinib - Moligand™, ≥98% , CAS No.1374356-45-2

CAS: 1374356-45-2 Cat. No.: S288194 Formula: C₂₁H₂₂Cl₂FN₅O Peso molecolare: 450.34

QUALITÀ & PUREZZA Moligand™, ≥98%

Synonyms

3-[(1S)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamine

Storage

Conservare a -20°C

Shipped In

Cassetta del ghiaccio + cuscini per il ghiaccio

Specifiche

Sinonimi

3-[(1S)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-2-pyridinamine

Specifiche e purezza

Moligand™, ≥98%

Meccanismi biochimici e fisiologici

Potente inibitore di MTH1 (IC50= 72 nM). Induce danni al DNA e altera l'omeostasi del pool di nucleotidi nelle cellule tumorali. Attenua anche la formazione di colonie di cellule PANC1 mutate in KRAS in vitro. Sopprime la crescita tumorale del 50% in una

Condizioni di conservazione di stoccaggio

Conservare a -20°C

Spedito in

Cassetta del ghiaccio + cuscini per il ghiaccio

Grado

Moligand™

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488201740

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488201740

Sorrisi canonici

CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N

IUPAC Name

3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

InChIKey

KTEIFNKAUNYNJU-LBPRGKRZSA-N

INCHI

1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1

Isomeri SMILES

C[C@@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N

Peso molecolare

450.34

Reaxy-Rn

12134721

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12134721&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyrazolylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolylpyridines
• Alternative Parents: Dichlorobenzenes Alkyl aryl ethers Aminopyridines and derivatives Fluorobenzenes Piperidines Aryl chlorides Aryl fluorides Imidolactams Pyrazoles Heteroaromatic compounds Azacyclic compounds Dialkylamines Primary amines Organochlorides Organofluorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyrazolylpyridine - 1,3-dichlorobenzene - Alkyl aryl ether - Aminopyridine - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Imidolactam - Benzenoid - Monocyclic benzene moiety - Piperidine - Pyrazole - Azole - Heteroaromatic compound - Azacycle - Secondary amine - Secondary aliphatic amine - Ether - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Primary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
• External Descriptors: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine

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

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MAP4K3 Tchem Mitogen-activated protein kinase kinase kinase kinase 3 (674 Activities)

Discover Target: MAP4K3

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NUDT1 Tchem 7,8-dihydro-8-oxoguanine triphosphatase (280 Activities)

Discover Target: NUDT1

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Obiettivi associati (non umani)

Hdac6 Histone deacetylase 6 (222 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solvent:DMSO, Max Conc. mg/mL: 22.52, Max Conc. mM: 50; Solvent:1eq. HCl, Max Conc. mg/mL: 9.01, Max Conc. mM: 20 with gentle warming
• Peso molecolare: 450.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 449.119 Da
• Monoisotopic Mass: 449.119 Da
• Topological Polar Surface Area: 78.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 557.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 1