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

CAS: 863774-58-7 Cat. No.: D426422 Formule: C₁₆H₁₈N₂O₂S Poids moléculaire: 302.39 Numéro 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

Synonymes

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

Spécifications et pureté

10mM in DMSO

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Noms et identifiants

• Pubchem Sid: 528764297
• Sourires canoniques: 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)
• Isomères SMILES: CC1(CC2=C(C(NC(=S)N2)C3=CC(=CC=C3)O)C(=O)C1)C
• Poids moléculaire: 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
• Description: 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

Cibles associées (humaines)

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)

Propriétés chimiques et physiques

• Sensibilité: Air Sensitive
• Point de fusion (°C): 262 °C(dec.)
• Poids moléculaire: 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