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

CAS: 863774-58-7 Cat. No.: D426422 Fórmula: C₁₆H₁₈N₂O₂S Peso molecular: 302.39 Número CE: 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

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e 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

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

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

Tipo de ação

INHIBITOR

Nomes e identificadores

• Pubchem Sid: 528764297
• Sorrisos canónicos: 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)
• SMILES isoméricas: 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
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Alvos associados (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)

Propriedades químicas e físicas

• Sensibilidade: Air Sensitive
• Ponto de fusão (°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