FRAX 597 - Moligand™, ≥98%(HPLC) , Inhibitor of p21 (RAC1) activated kinase 1;Inhibitor of p21 (RAC1) activated kinase 2;Inhibitor of p21 (RAC1) activated kinase 3;Inhibitor of p21 (RAC1) activated kinase 4, CAS No.1286739-19-2, Inhibitor of p21 (RAC1) activated kinase 1;Inhibitor of p21 (RAC1) activated kinase 2;Inhibitor of p21 (RAC1) activated kinase 3;Inhibitor of p21 (RAC1) activated kinase 4

CAS: 1286739-19-2 Cat. No.: F287817 Peso molecular: 558.1

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

inhibidor de la quinasa activada por p21 III | 6-(2-cloro-4-(tiazol-5-il)fenil)-8-etil-2-(4-(4-metilpiperazin-1-il)fenilamino)pirido[2,3-d]pirimidin-7(8H)-ona | Inhibidor de PAK III | FRAX-597 | 6-[2-cloro-4-(1,3-tiazol-5-il)fenil]-8-etil-2-[4-(4-metilpip

Storage

Protegido de la luz,Almacenar a -20°C

Shipped In

Hielera + almohadillas de hielo

Specifications

Sinónimos

inhibidor de la quinasa activada por p21 III | 6-(2-cloro-4-(tiazol-5-il)fenil)-8-etil-2-(4-(4-metilpiperazin-1-il)fenilamino)pirido[2, 3-d]pirimidin-7(8H)-ona | Inhibidor de PAK III | FRAX-597 | 6-[2-cloro-4-(1, 3-tiazol-5-il)fenil]-8-etil-2-[4-(4-metilpip

Especificaciones y pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Permeabilidad celular: sí Objetivo primario p21 quinasa activada Objetivo IC50: 7, 7, 12, 8 y 19, 3 nM para PAK1, 2 y 3, respectivamente

Condiciones de almacenamiento de almacenamiento

Protegido de la luz, Almacenar a -20°C

Enviado en

Hielera + almohadillas de hielo

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of p21 (RAC1) activated kinase 1;Inhibitor of p21 (RAC1) activated kinase 2;Inhibitor of p21 (RAC1) activated kinase 3;Inhibitor of p21 (RAC1) activated kinase 4

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CCN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=C(C=C3)C4=CN=CS4)Cl)NC5=CC=C(C=C5)N6CCN(CC6)C
• IUPAC Name: 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• InChIKey: DHUJCQOUWQMVCG-UHFFFAOYSA-N
• INCHI: 1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
• Isómeros SMILES: CCN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=C(C=C3)C4=CN=CS4)Cl)NC5=CC=C(C=C5)N6CCN(CC6)C
• Peso molecular: 558.1
• Reaxy-Rn: 23567473
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23567473&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Phenylpyridines Pyrido[2,3-d]pyrimidines Aniline and substituted anilines Dialkylarylamines Aminopyrimidines and derivatives Chlorobenzenes Pyridinones N-methylpiperazines Aryl chlorides Heteroaromatic compounds Thiazoles Lactams Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - 3-phenylpyridine - N-arylpiperazine - Pyrido[2,3-d]pyrimidine - Pyridopyrimidine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyrimidine - Chlorobenzene - Halobenzene - Pyridinone - N-alkylpiperazine - N-methylpiperazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Pyrimidine - Thiazole - Heteroaromatic compound - Azole - Tertiary amine - Tertiary aliphatic amine - Lactam - Azacycle - Amine - Organohalogen compound - Organic oxide - Organic oxygen compound - Organochloride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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

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

Objetivos asociados (humanos)

PAK4 Tchem Serine/threonine-protein kinase PAK 4 (1 Activities)

Discover Target: PAK4

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

PAK1 Tchem Serine/threonine-protein kinase PAK 1 (5 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 (3 Activities)

Discover Target: PAK2

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

PAK3 Tchem Serine/threonine-protein kinase PAK 3 (3 Activities)

Discover Target: PAK3

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

PAK3 Tchem Serine/threonine-protein kinase PAK 3 (1514 Activities)

Discover Target: PAK3

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

HepG2 (196354 Activities)

Explore this target

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

MDA-MB-231 (73002 Activities)

Explore this target

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

PAK2 Tchem Serine/threonine-protein kinase PAK 2 (1925 Activities)

Discover Target: PAK2

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)

Discover Target: PAK4

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

HEK-293T (167025 Activities)

Explore this target

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

Objetivos asociados (no humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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 acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 11.16, Max Conc. mM: 20
• Sensibilidad: light & Moisture sensitive
• Peso molecular: 558.100 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 557.176 Da
• Monoisotopic Mass: 557.176 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 878.000
• 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