Dimethylenastron - ≥98% , CAS No.863774-58-7

CAS: 863774-58-7 Cat. No.: D287363 Molecular Weight: 302.39 EC Number: 878-595-9

GRADE & PURITY ≥98%

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 -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197620
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197620
• Canonical Smiles: 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)
• Isomeric SMILES: CC1(CC2=C(C(NC(=S)N2)C3=CC(=CC=C3)O)C(=O)C1)C
• Molecular Weight: 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
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 30.24, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 15.12, Max Conc. mM: 50
• Sensitivity: Air Sensitive
• Melt Point(°C): 262 °C(dec.)
• Molecular Weight: 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