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CAS No.: | 1056634-68-4 |
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Name: | Momelotinib |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C23H22N6O2 |
Molecular Weight: | 414.467 |
Synonyms: | CYT387; |
Density: | 1.292 g/cm3 |
Appearance: | Solid |
PSA: | 103.17000 |
LogP: | 3.50608 |
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