Simurosertib - Moligand™, ≥98% , Cell division cycle 7-related protein kinase inhibitor, CAS No.1330782-76-7, Cell division cycle 7-related protein kinase inhibitor

CAS: 1330782-76-7 Cat. No.: S613587 Peso molecular: 341.43 PubChem CID: 135564531

GRADE & PURITY Moligand™, ≥98%

Synonyms

TAK-931

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

TAK-931

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Simurosertib (TAK-931) is an orally active, selective and ATP-competitive cell division cycle 7 (CDC7) kinase inhibitor, with an IC50 of <0.3 nM. Simurosertib has anti-cancer activity.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Cell division cycle 7-related protein kinase inhibitor

Pureza

≥98%

Propiedades del producto

• ALogP: 2

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=NN1)C2=CC3=C(S2)C(=O)NC(=N3)C4CC5CCN4CC5
• IUPAC Name: 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
• InChIKey: XGVXKJKTISMIOW-ZDUSSCGKSA-N
• INCHI: 1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1
• Isómeros SMILES: CC1=C(C=NN1)C2=CC3=C(S2)C(=O)NC(=N3)[C@@H]4CC5CCN4CC5
• CAS alternativo: 1330782-69-8
• PubChem CID: 135564531
• Términos de entrada MeSH: 2-((2S)-1-azabicyclo(2.2.2)octan-2-yl)-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno(3,2-d)pyrimidin-4-one;simurosertib;TAK-931
• Peso molecular: 341.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Quinuclidines 2,3,5-trisubstituted thiophenes Pyrimidones Aralkylamines Piperidines Vinylogous amides Pyrazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Quinuclidine - 2,3,5-trisubstituted thiophene - Pyrimidone - Aralkylamine - Piperidine - Pyrimidine - Azole - Pyrazole - Thiophene - Heteroaromatic compound - Vinylogous amide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

CDC7 Tchem Cell division cycle 7-related protein kinase (2 Activities)

Discover Target: CDC7

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

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

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

COLO 205 (50209 Activities)

Explore this target

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

CDC7 Tchem Cell division cycle 7-related protein kinase (1385 Activities)

Discover Target: CDC7

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

CCNE1 Tchem Cyclin-dependent kinase 2/cyclin E1 (1877 Activities)

Discover Target: CCNE1

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 341.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 341.131 Da
• Monoisotopic Mass: 341.131 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 561.000
• 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