Name: AZ 13705339 - ≥98%(HPLC) , CAS No.2016806-57-6
SKU: A288808
Availability: InStock

AZ 13705339 - ≥98%(HPLC) , CAS No.2016806-57-6

CAS: 2016806-57-6 Cat. No.: A288808 Fórmula: C₃₃H₃₆FN₇O₃S Peso molecular: 629.75

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AZ 13705339 - ≥98%(HPLC) CAS No(2016806-57-6) by Aladdin Scientific

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Disponível para encomenda

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-[[[2-[[3-(Ethylsulfonyl)-4-(4-methyl-1-piperazinyl)phenyl]amino]-5-fluoro-4-pyrimidinyl][5-(hydroxymethyl)-2-methylphenyl]amino]methyl]benzonitrile

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral Specifications Nomes e identificadores Documentation Advanced Data Taxonomic Classification Estrutura 3D Alvos associados (humanos) Mecanismos de ação Certificados（CoA,COO,BSE/TSE e Mapa de Análise) Propriedades químicas e físicas Calculadoras de soluções Revisões

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Why this grade

≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Visão geral

Product Describtion:

AZ13705339 is a highly potent and selective PAK1 inhibitor with IC50s of 0.33 nM and 59 nM for PAK1 and pPAK1, respectively. AZ13705339 has binding affinities to PAK1 and PAK2, with Kds of 0.28 nM and 0.32 nM, respectively. AZ13705339 can be used in the research of cancers.

Specifications

Sinónimos

2-[[[2-[[3-(Ethylsulfonyl)-4-(4-methyl-1-piperazinyl)phenyl]amino]-5-fluoro-4-pyrimidinyl][5-(hydroxymethyl)-2-methylphenyl]amino]methyl]benzonitrile

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

Highly potent PAK1 and PAK2 inhibitor (IC50values are 0.33 and 6 nM for PAK1 and PAK2, respectively). Displays >7500-fold selectivity for PAK1 over PAK4 (IC50= 2.6 μM).

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥98%(HPLC)

Nomes e identificadores

Pubchem Sid

528763186

Sorrisos canónicos

CCS(=O)(=O)C1=C(C=CC(=C1)NC2=NC=C(C(=N2)N(CC3=CC=CC=C3C#N)C4=C(C=CC(=C4)CO)C)F)N5CCN(CC5)C

IUPAC Name

2-[[N-[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(hydroxymethyl)-2-methylanilino]methyl]benzonitrile

InChIKey

WPFLVPJXKWCRQK-UHFFFAOYSA-N

INCHI

1S/C33H36FN7O3S/c1-4-45(43,44)31-18-27(11-12-29(31)40-15-13-39(3)14-16-40)37-33-36-20-28(34)32(38-33)41(21-26-8-6-5-7-25(26)19-35)30-17-24(22-42)10-9-23(30)2/h5-12,17-18,20,42H,4,13-16,21-22H2,1-3H3,(H,36,37,38)

SMILES isoméricas

CCS(=O)(=O)C1=C(C=CC(=C1)NC2=NC=C(C(=N2)N(CC3=CC=CC=C3C#N)C4=C(C=CC(=C4)CO)C)F)N5CCN(CC5)C

Peso molecular

629.75

Reaxy-Rn

30500023

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30500023&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Classe Diazinanes
    - Subclass Piperazines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Classe	Diazinanes
Subclass	Piperazines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpiperazines
Alternative Parents	N-arylpiperazines Alkyldiarylamines Benzenesulfonyl compounds Dialkylarylamines Benzylamines Benzyl alcohols Benzonitriles Aniline and substituted anilines Toluenes N-methylpiperazines Halopyrimidines Aminopyrimidines and derivatives Imidolactams Aryl fluorides Sulfones Heteroaromatic compounds Trialkylamines Secondary amines Nitriles Azacyclic compounds Primary alcohols Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Aromatic alcohols
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Alkyldiarylamine - N-arylpiperazine - Phenylpiperazine - Benzenesulfonyl group - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzylamine - Benzyl alcohol - Benzonitrile - N-alkylpiperazine - N-methylpiperazine - Toluene - Halopyrimidine - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Sulfonyl - Sulfone - Tertiary aliphatic amine - Tertiary amine - Azacycle - Secondary amine - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alcohol - Aromatic heteromonocyclic compound
Descrição	This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
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)

YES1 Tclin Tyrosine-protein kinase Yes (1 Activities)

Discover Target: YES1

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

PAK1 Tchem Serine/threonine-protein kinase PAK 1 (2 Activities)

Discover Target: PAK1

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

PAK2 Tchem Serine/threonine-protein kinase PAK 2 (2 Activities)

Discover Target: PAK2

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

PRKCQ Tchem Protein kinase C theta type (1 Activities)

Discover Target: PRKCQ

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

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

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

Discover Target: HTR2C

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

ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

Discover Target: ADRA1B

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

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

Discover Target: DRD3

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

SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

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

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)

Discover Target: CHRM5

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

ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

Discover Target: ADRA2C

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

HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

Discover Target: HTR2B

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

LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)

Discover Target: LCK

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

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

Discover Target: SRC

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

FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)

Discover Target: FYN

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

LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)

Discover Target: LYN

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

PRKCQ Tchem Protein kinase C theta (3319 Activities)

Discover Target: PRKCQ

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

YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)

Discover Target: YES1

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

PAK1 Tchem Serine/threonine-protein kinase PAK 1 (2601 Activities)

Discover Target: PAK1

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

A549 (127892 Activities)

Explore this target

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:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot Number	Certificate Type	Data	Item
H2303135	Certificate of Analysis	Jul 18, 2023	A288808
H2303145	Certificate of Analysis	Jul 18, 2023	A288808
H2303154	Certificate of Analysis	Jul 18, 2023	A288808
H2303157	Certificate of Analysis	Jul 18, 2023	A288808
H2303160	Certificate of Analysis	Jul 18, 2023	A288808

Propriedades químicas e físicas

Solubilidade	Solvent:DMSO, Max Conc. mg/mL: 62.98, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 12.6, Max Conc. mM: 20 with gentle warming
Peso molecular	629.700 g/mol
XLogP3	4.400
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	10
Exact Mass	629.258 Da
Monoisotopic Mass	629.258 Da
Topological Polar Surface Area	134.000 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1090.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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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