LarotrectinibFor - Moligand™, 10mM in DMSO , Inhibitor of neurotrophic receptor tyrosine kinase 1, CAS No.1223403-58-4, Inhibitor of neurotrophic receptor tyrosine kinase 1

CAS: 1223403-58-4 Cat. No.: L420963 分子式: C₂₁H₂₂F₂N₆O₂ 分子量: 428.4 EC番号: 826-190-2

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

NYNZQNWKBKUAII-KBXCAEBGSA-N | DB14723 | Q27081513 | ARRY470 | ARRY-470 | ARRY-470; larotrectinib | AS-35231 | Larotrectinib [INN] | larotrectinibum | Vitrakvi | 1223403-58-4 | (S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin -1-yl)pyrazolo[1,5-a]pyrimidin-3

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

同義語

NYNZQNWKBKUAII-KBXCAEBGSA-N | DB14723 | Q27081513 | ARRY470 | ARRY-470 | ARRY-470; larotrectinib | AS-35231 | Larotrectinib [INN] | larotrectinibum | Vitrakvi | 1223403-58-4 | (S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin -1-yl)pyrazolo[1,5-a]pyrimidin-3

仕様と純度

Moligand™, 10mM in DMSO

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

作用メカニズム

Inhibitor of neurotrophic receptor tyrosine kinase 1

製品の性質

• ALogP: 1.7

名前と識別子

• パブケム・シド: 528771939
• カノニカル・スマイル: C1CC(N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CCC(C4)O)C5=C(C=CC(=C5)F)F
• IUPAC Name: (3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
• InChIKey: NYNZQNWKBKUAII-KBXCAEBGSA-N
• INCHI: 1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1
• 異性体SMILES: C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CC[C@@H](C4)O)C5=C(C=CC(=C5)F)F
• 代替CAS番号: 1223403-58-4
• MeSH用語: (3S)-N-(5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide;ARRY-470;ARRY470;BAY-2757556;BAY2757556;larotrectinib;LOXO-101;LOXO101;N-(5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-
• 分子量: 428.4
• Reaxy-Rn: 36507359
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36507359&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Pyrazolo[1,5-a]pyrimidines Dialkylarylamines Pyrrolidinecarboxamides Fluorobenzenes Aminopyrimidines and derivatives Imidolactams Aryl fluorides Pyrroles Pyrazoles Heteroaromatic compounds Ureas Secondary alcohols Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyrrolidine - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Pyrrolidine carboxylic acid or derivatives - Dialkylarylamine - Pyrrolidine-1-carboxamide - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Pyrrole - Heteroaromatic compound - Pyrazole - Azole - Urea - Tertiary amine - Secondary alcohol - Azacycle - Amine - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Alcohol - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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

関連ターゲット（人間）

NTRK2 Tclin BDNF/NT-3 growth factors receptor (4 Activities)

Discover Target: NTRK2

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

NTRK1 Tclin High affinity nerve growth factor receptor (7 Activities)

Discover Target: NTRK1

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

NTRK3 Tclin NT-3 growth factor receptor (4 Activities)

Discover Target: NTRK3

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)

Discover Target: NTRK1

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

TNK2 Tclin Tyrosine kinase non-receptor protein 2 (2836 Activities)

Discover Target: TNK2

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

KM12 (47707 Activities)

Explore this target

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

MCF7 (126967 Activities)

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

SH-SY5Y (11521 Activities)

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

A549 (127892 Activities)

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

HUVEC (11049 Activities)

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

NTRK2 Tclin Neurotrophic tyrosine kinase receptor type 2 (3279 Activities)

Discover Target: NTRK2

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

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

NTRK3 Tclin NT-3 growth factor receptor (2338 Activities)

Discover Target: NTRK3

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

BaF3 (4657 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 428.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 428.177 Da
• Monoisotopic Mass: 428.177 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 659.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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