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Comprovação documental

Citado em 0 publicações revisadas por pares nas áreas de cromatografia, síntese orgânica e reações de acoplamento cruzado.

Especificações

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CN1C=C(C=N1)C2=NC(=C(C3=C2C(=O)NC3)F)NC4CCCCC4N

IUPAC Name

6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

InChIKey

MJHOMTRKVMKCNE-NWDGAFQWSA-N

INCHI

1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1

SMILES isoméricas

CN1C=C(C=N1)C2=NC(=C(C3=C2C(=O)NC3)F)N[C@@H]4CCCC[C@@H]4N

CAS alternativo

1312691-33-0

PubChem CID

53252276

Termos de entrada MeSH

TAK-659

Documentação

📋 Ficha de dados de segurança (FDS)

Documento abrangente sobre perigos, manuseamento, armazenamento e conformidade regulamentar.

<<<<<<< HEAD Baixar SDS → ======= Baixar SDS → >>>>>>> release248-p3

✅ Certificado de análise (COA)

Dados de qualidade específicos do lote. Introduza o número de lote para obter o COA exato.

Consultar COA →

📊 Ficha técnica

Resumo de referência rápida das especificações e aplicações do produto.

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🔬 Folha de especificações

Atributos de qualidade completos e critérios de aceitação para este grau.

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Dados avançados

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	Pyrrolopyridines Aminopyridines and derivatives Cyclohexylamines Aryl fluorides Imidolactams Pyrroles Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Lactams Azacyclic compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organofluorides Organooxygen compounds Organopnictogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	2-pyrazolylpyridine - Pyrrolopyridine - Aminopyridine - Cyclohexylamine - Aryl fluoride - Aryl halide - Imidolactam - Azole - Heteroaromatic compound - Pyrazole - Pyrrole - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
Descrição	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	Not available
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

Estrutura 3D

Alvos associados (humanos)

RET Tclin Proto-oncogene tyrosine-protein kinase receptor Ret (2 Activities)

Discover Target: RET

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

FLT3 Tclin Receptor-type tyrosine-protein kinase FLT3 (2 Activities)

Discover Target: FLT3

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

SYK Tclin Tyrosine-protein kinase SYK (3 Activities)

Discover Target: SYK

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CHEK2 Tchem Serine/threonine-protein kinase Chk2 (4015 Activities)

Discover Target: CHEK2

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

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

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

SYK Tclin Tyrosine-protein kinase SYK (7372 Activities)

Discover Target: SYK

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

Discover Target: JAK2

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

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

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

PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)

Discover Target: PTK2

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

FLT4 Tclin Vascular endothelial growth factor receptor 3 (3216 Activities)

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

LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)

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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)

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

ZAP70 Tchem Tyrosine-protein kinase ZAP-70 (2189 Activities)

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

PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)

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

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

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

PHKG2 Tchem Phosphorylase kinase gamma subunit 2 (2281 Activities)

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

CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)

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

CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)

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

IRAK4 Tchem Interleukin-1 receptor-associated kinase 4 (5917 Activities)

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

FER Tclin Tyrosine-protein kinase FER (2362 Activities)

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

EPHB1 Tchem Ephrin type-B receptor 1 (840 Activities)

Discover Target: EPHB1

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

PAK5 Tchem Serine/threonine-protein kinase PAK7 (1760 Activities)

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

MAP4K5 Tchem Mitogen-activated protein kinase kinase kinase kinase 5 (1523 Activities)

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

FES Tclin Tyrosine-protein kinase FES (2339 Activities)

Discover Target: FES

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

RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)

Discover Target: RET

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

PAK4 Tchem Serine/threonine-protein kinase PAK 4 (3212 Activities)

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

FGR Tchem Tyrosine-protein kinase FGR (1748 Activities)

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

MARK3 Tchem Serine/threonine-protein kinase c-TAK1 (2532 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

MAP4K2 Tchem Mitogen-activated protein kinase kinase kinase kinase 2 (2692 Activities)

Discover Target: MAP4K2

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

MERTK Tchem Proto-oncogene tyrosine-protein kinase MER (2687 Activities)

Discover Target: MERTK

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

ROS1 Tclin Proto-oncogene tyrosine-protein kinase ROS (2436 Activities)

Discover Target: ROS1

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

MARK4 Tchem MAP/microtubule affinity-regulating kinase 4 (1536 Activities)

Discover Target: MARK4

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

NUAK1 Tchem NUAK family SNF1-like kinase 1 (1769 Activities)

Discover Target: NUAK1

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

EPHA1 Tchem Ephrin type-A receptor 1 (1040 Activities)

Discover Target: EPHA1

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

TSSK1B Tchem Testis-specific serine/threonine-protein kinase 1 (2038 Activities)

Discover Target: TSSK1B

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

SIK2 Tchem Serine/threonine-protein kinase SIK2 (1467 Activities)

Discover Target: SIK2

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

LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)

Discover Target: LRRK2

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

Alvos associados (não humanos)

Mus musculus (284745 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

Mecanismos de ação

Certificados（CoA,COO,BSE/TSE e Mapa de Análise)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propriedades químicas e físicas

Peso molecular	344.400 g/mol
XLogP3	0.500
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	344.176 Da
Monoisotopic Mass	344.176 Da
Topological Polar Surface Area	97.900 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	508.000
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

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Revisões

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TAK-659 - ≥98% , CAS No.1312691-33-0

Armazenamento e envio

Documentos de qualidade