4-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylidene]-5-thia-2,7-diazatricyclo[6.4.0.02,6]dodecan-3-one

• ChemBase编号: 154669
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: Cc1cc(c(n1c1ccccc1)C)/C=C/1\C(=O)N2C3CCCCC3NC2S1
• Canonical SMILES: O=C1/C(=C\c2cc(n(c2C)c2ccccc2)C)/SC2N1C1CCCCC1N2
• InChI: InChI=1S/C22H25N3OS/c1-14-12-16(15(2)24(14)17-8-4-3-5-9-17)13-20-21(26)25-19-11-7-6-10-18(19)23-22(25)27-20/h3-5,8-9,12-13,18-19,22-23H,6-7,10-11H2,1-2H3
• InChIKey: AOBIDTMJRZSIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylidene]-5-thia-2,7-diazatricyclo[6.4.0.0^2,^6]dodecan-3-one
• IUPAC传统名: 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-thia-2,7-diazatricyclo[6.4.0.0^2,^6]dodecan-3-one
• 别名: 2-[(2,5-Dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-thiazolo[3,2-a]benzimidazol-3(2H)-one; ITX3

登记号

• CAS号: 347323-96-0
• MDL号: MFCD02629172
• PubChem SID: 162248807
• PubChem CID: 71311931

理论计算性质

• Log P: 3.8447
• 摩尔折射率: 122.6975 cm^3
• 极化性: 43.743587 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.295679
• LogD (pH = 7.4): 3.831021

分子性质

理化性质

• 溶解度: DMSO: ≥4 mg/mL
• 外观: powder

安全信息

• 德国WGK号: 3
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H17N3OS

详细说明

Sigma Aldrich - I1411

Biochem/physiol Actions
ITX3 is a specific inhibitor of endogenous TrioN activity acting on the GEF domain and selective cell active inhibitor of the Trio/RhoG/Rac1 pathway. The compound is active in whole cell assay where it inhibits the formation of TrioN-dependent cell structures. ITX3 appears to be specific for TrioN inhibition rather than other RhoGEFs.