Dimethylenastron - 10mM in DMSO , CAS No.863774-58-7

CAS: 863774-58-7 Cat. No.: D426422 Peso molecular: 302.39 Número EC: 878-595-9

GRADE & PURITY 10mM in DMSO

Synonyms

NCGC00387255-04 | A917740 | BCP17179 | C76804 | Eg5 inhibitor iii,dimethylenastron | Eg5 inhibitor III | DIMETHYLENASTRON | Eg5 Inhibitor III, Dimethylenastron | Eg5 Inhibitor IIIDimethylenastron | SCHEMBL5178439 | D5812 | 2,3,4,6,7,8-Hexahydro-4-(3-hydro

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

NCGC00387255-04 | A917740 | BCP17179 | C76804 | Eg5 inhibitor iii, dimethylenastron | Eg5 inhibitor III | DIMETHYLENASTRON | Eg5 Inhibitor III, Dimethylenastron | Eg5 Inhibitor IIIDimethylenastron | SCHEMBL5178439 | D5812 | 2, 3, 4, 6, 7, 8-Hexahydro-4-(3-hydro

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Inhibitor of mitotic motor kinesin Eg5 (IC50= 200 nM). Arrests mitosis, triggers apoptosis and up-regulates Hsp-70 expression in multiple human myeloma cell lines. Also inhibits the growth of several types of cancer cell lines (EC50values are 330, 603, 74

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: CC1(CC2=C(C(NC(=S)N2)C3=CC(=CC=C3)O)C(=O)C1)C
• IUPAC Name: 4-(3-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
• InChIKey: RUOOPLOUUAYNPY-UHFFFAOYSA-N
• INCHI: 1S/C16H18N2O2S/c1-16(2)7-11-13(12(20)8-16)14(18-15(21)17-11)9-4-3-5-10(19)6-9/h3-6,14,19H,7-8H2,1-2H3,(H2,17,18,21)
• Isómeros SMILES: CC1(CC2=C(C(NC(=S)N2)C3=CC(=CC=C3)O)C(=O)C1)C
• Peso molecular: 302.39
• Reaxy-Rn: 11825349
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11825349&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidinethiones Cyclohexenones 2-Thiopyrimidines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Hydropyrimidines Benzene and substituted derivatives Vinylogous amides Thioureas Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - 2-thiopyrimidine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Thiopyrimidine - Cyclohexenone - Phenol - Pyrimidinethione - Monocyclic benzene moiety - Hydropyrimidine - 1,2,3,4-tetrahydropyrimidine - Pyrimidine - Benzenoid - Vinylogous amide - Ketone - Thiourea - Azacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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)

KIF11 Tchem Kinesin-like protein KIF11 (3 Activities)

Discover Target: KIF11

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

Propiedades químicas y físicas

• Sensibilidad: Air Sensitive
• Punto de fusión (°C): 262 °C(dec.)
• Peso molecular: 302.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 302.109 Da
• Monoisotopic Mass: 302.109 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 512.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1