5-[3-(Ethylsulfonyl)phenyl]-3,8-dimethyl-N-(1-methyl-4-piperidinyl)-9H-pyrido[2,3-b]indole-7-carboxamide

The TAK-901, with the CAS registry number 934541-31-8, is also known as 5-[3-(Ethylsulfonyl)phenyl]-3,8-dimethyl-N-(1-methyl-4-piperidinyl)-9H-pyrido[2,3-b]indole-7-carboxamide. It belongs to the product categories of API; Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals; Protein Kinase Inhibitors and Activators; Sulfur & Selenium Compounds. This chemical's molecular formula is C₂₈H₃₂N₄O₃S and molecular weight is 504.22. What's more, its IUPAC name and systematic name are the same which is called 5-(4-Ethylsulfonylphenyl)-3, 8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide. This chemical is used as a novel Aurora B kinase inhibitor with potential antineoplastic activity. It binds to and inhibits the activity of Aurora B, which may result in a decrease in the proliferation of tumor cells that overexpress Aurora B.

Physical properties about TAK-901 are: (1)ACD/LogP: 4.163; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 3.18; (5)ACD/BCF (pH 5.5): 1.81; (6)ACD/BCF (pH 7.4): 89.76; (7)ACD/KOC (pH 5.5): 9.26; (8)ACD/KOC (pH 7.4): 458.09; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 103.54 Å²; (13)Index of Refraction: 1.684; (14)Molar Refractivity: 143.613 cm³; (15)Molar Volume: 377.999 cm³; (16)Surface Tension: 68.05 dyne/cm; (17)Density: 1.335 g/cm³; (18)Flash Point: 414.467 °C; (19)Enthalpy of Vaporization: 110.941 kJ/mol; (20)Boiling Point: 761.708 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(c1cccc(c1)c3cc(C(=O)NC2CCN(C)CC2)c(c5c3c4cc(cnc4n5)C)C)CC
(2) InChI: InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33)
(3) InChIKey: WKDACQVEJIVHMZ-UHFFFAOYSA-N