(S)-Crizotinib - Moligand™, 10mM in DMSO , CAS No.1374356-45-2

CAS: 1374356-45-2 Cat. No.: S421418 Formula: C₂₁H₂₂Cl₂FN₅O Peso molecolare: 450.34

QUALITÀ & PUREZZA Moligand™, 10mM in DMSO

Synonyms

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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™, 10mM in DMSO

Meccanismi biochimici e fisiologici

Potent MTH1 inhibitor (IC50= 72 nM). Induces DNA damage and disrupts nucleotide pool homeostasis in cancer cells. Also attenuates colony formation of KRAS-mutated PANC1 cellsin vitro. Suppresses tumor growth ~50% in a colon cancer carcinoma xenograft mode

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Nomi e identificatori

Pubchem Sid

528753409

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

Obiettivi associati (umani)

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

Discover Target: NUDT1

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

MET Tclin Hepatocyte growth factor receptor (10718 Activities)

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IMR-32 (1082 Activities)

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MCF7 (126967 Activities)

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NCI-H358 (882 Activities)

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SW480 (6023 Activities)

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U2OS (164939 Activities)

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A549 (127892 Activities)

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ALK Tclin ALK tyrosine kinase receptor (7132 Activities)

Discover Target: ALK

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

Discover Target: MAP4K3

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

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

Discover Target: NUDT1

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

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SARS-CoV-2 (38078 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• 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