Basic information
- Name:
U0126-EtOH
- CAS No.:
1173097-76-1
- Molecular Structure:
- Formula:
- C20H22N6OS2
- Molecular Weight:
- 426.56
- Synonyms:
- U-0126;
- Boiling Point:
- 612.5 °C at 760 mmHg
- Flash Point:
- 324.2 °C
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Specification
The U0126-EtOH, with CAS registry number 1173097-76-1, has the systematic name of (2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile - ethanol (1:1). This chemical is an inhibitor of both MEK1(IC50 of 72 nM) and MEK2(IC50 of 58 nM). And it is a highly selective inhibitor of both MEK1 and MEK2, a type of MAPK/ERK kinase. The chemical formula of this chemical is C20H22N6OS2.
Physical properties of U0126-EtOH: (1)# of Rule of 5 Violations: 1; (2)#H bond acceptors: 7; (3)#H bond donors: 9; (4)#Freely Rotating Bonds: 10; (5)Polar Surface Area: 120.37 Å2; (6)Flash Point: 324.2 °C; (7)Enthalpy of Vaporization: 95.6 kJ/mol; (8)Boiling Point: 612.5 °C at 760 mmHg; (9)Vapour Pressure: 7.37E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#C\C(=C(/Sc1ccccc1N)N)C(/C#N)=C(/Sc2ccccc2N)N.OCC
(2)InChI: InChI=1/C18H16N6S2.C2H6O/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22;1-2-3/h1-8H,21-24H2;3H,2H2,1H3/b17-11+,18-12+
(3)InChIKey: CFQULUVMLGZVAF-OYJDLGDIBZ
(4)Std. InChI: InChI=1S/C18H16N6S2.C2H6O/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22;1-2-3/h1-8H,21-24H2;3H,2H2,1H3/b17-11+,18-12+
(5)Std. InChIKey: CFQULUVMLGZVAF-OYJDLGDISA-N