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

CAS: 1374356-45-2 Cat. No.: S421418 分子式: C₂₁H₂₂Cl₂FN₅O 分子量: 450.34

GRADE & PURITY 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

Specifications

同義語

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

仕様と純度

Moligand™, 10mM in DMSO

生化学的・生理学的メカニズム

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

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

名前と識別子

• パブケム・シド: 528753409
• カノニカル・スマイル: 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
• 異性体SMILES: C[C@@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N
• 分子量: 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
    • 分類 Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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)

Discover Target: MET

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

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

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

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

関連ターゲット（非人間）

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

SARS-CoV-2 (38078 Activities)

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作用メカニズム

化学的性質と物理的性質

• 分子量: 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

参考文献

1. Hui Huang, Zebin Xiao, Wei Feng, Xinran Song, Liang Chen, Lili Huang, Li Ding, Yu Chen.  (2025)  Biomimetic nanoimmunotherapy boosts spatiotemporal PANoptosis and reshapes desmoplastic tumor microenvironment.  Cell Reports Medicine,      [PMID:40845841] [10.1016/j.xcrm.2025.102312]