Momelotinib

The Benzamide, N-(cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]-, with the CAS registry number 1056634-68-4, is also known as CYT 387. This chemical's molecular formula is C₂₃H₂₂N₆O₂ and molecular weight is 414.46. What's more, both its IUPAC name and systematic name are the same which is called CYT-387. It can be as an inhibitor which is significantly less active towards other kinases. This chemical is being developed as a drug for myelofibrosis and currently undergoes Phase I/II clinical trials. Additional potential treatment indications for it include other myeloproliferative neoplasms, cancer (solid and liquid tumors) and inflammatory conditions.

Physical properties about Benzamide, N-(cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]- are: (1)ACD/LogP: 1.216; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.09; (4)ACD/LogD (pH 7.4): 1.21; (5)ACD/BCF (pH 5.5): 3.70; (6)ACD/BCF (pH 7.4): 4.92; (7)ACD/KOC (pH 5.5): 81.69; (8)ACD/KOC (pH 7.4): 108.72; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 103.17 Å²; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 116.381 cm³; (15)Molar Volume: 320.754 cm³; (16)Polarizability: 46.137×10^-24cm³; (17)Surface Tension: 63.585 dyne/cm; (18)Density: 1.292 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES: c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)C(=O)NCC#N
(2) InChI: InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
(3) InChIKey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N