Semagacestat

The Semagacestat, with CAS registry number 425386-60-3, has the systematic name of (2S)-2-hydroxy-3-methyl-N-[(1S)-1-methyl-2-{[(1S)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl]amino}-2-oxoethyl]butanamide. Its classification codes are Treatment of Alzheimer's disease and Treatment of Alzheimerys. Semagacestat was a candidate drug for a causal therapy against Alzheimer's disease. And Semagacestat blocks the enzyme γ-secretase, which (along with β-secretase) is responsible for APP proteolysis.

Physical properties of Semagacestat: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 29; (6)ACD/BCF (pH 7.4): 29; (7)ACD/KOC (pH 5.5): 391; (8)ACD/KOC (pH 7.4): 391; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 98.74 Å²; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 97.876 cm³; (15)Molar Volume: 295.972 cm³; (16)Polarizability: 38.801×10^-24cm³; (17)Surface Tension: 53.496 dyne/cm; (18)Density: 1.221 g/cm³; (19)Flash Point: 366.202 °C; (20)Enthalpy of Vaporization: 105.08 kJ/mol; (21)Boiling Point: 681.904 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N[C@H](C(=O)N[C@@H]2C(=O)N(CCc1ccccc12)C)C)[C@@H](O)C(C)C
(2)InChI: InChI=1/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1
(3)InChIKey: PKXWXXPNHIWQHW-RCBQFDQVBZ
(4)Std. InChI: InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1
(5)Std. InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N