Abafungin

Superiority:

The CAS register number of Abafungin is 129639-79-8. It also can be called as N-[4-[2-(2,4-Dimethylphenoxy)phenyl]-2-thiazolyl]-1,4,5,6-tetrahydro-2-pyrimidinamine and the IUPAC name about this chemical is 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine. The molecular formula about this chemical is C₂₁H₂₂N₄OS and the molecular weight is 378.49. This chemical is a broad-spectrum antifungal agent with a novel mechanism of action for the treatment of dermatomycoses. It can inhibit the enzyme sterol 24-C-methyltransferase, modifying the composition of the fungal membrane.

Physical properties about Abafungin are: (1)ACD/LogP: 4.43; (2)ACD/LogD (pH 5.5): 5.71; (3)ACD/LogD (pH 7.4): 5.75; (4)ACD/BCF (pH 5.5): 12522.32; (5)ACD/BCF (pH 7.4): 13897.96; (6)ACD/KOC (pH 5.5): 28951.61; (7)ACD/KOC (pH 7.4): 32132.09; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 69.2Ų; (12)Index of Refraction: 1.671; (13)Molar Refractivity: 110.17 cm³; (14)Molar Volume: 294.5 cm³; (15)Polarizability: 43.67x10^-24cm³; (16)Surface Tension: 48.8 dyne/cm; (17)Enthalpy of Vaporization: 80.96 kJ/mol; (18)Boiling Point: 533.6 °C at 760 mmHg; (19)Vapour Pressure: 1.82E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N\4=C(/Nc1nc(cs1)c3ccccc3Oc2ccc(cc2C)C)NCCC/4
(2)InChI: InChI=1/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)
(3)InChIKey: TYBHXIFFPVFXQW-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)
(5)Std. InChIKey: TYBHXIFFPVFXQW-UHFFFAOYSA-N