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CAS No. : | 639089-54-6 | MDL No. : | MFCD13185152 |
Formula : | C23H28N8OS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GCIKSSRWRFVXBI-UHFFFAOYSA-N |
M.W : | 464.59 | Pubchem ID : | 5494449 |
Synonyms : |
VX 680;MK-0457;VE465
|
Num. heavy atoms : | 33 |
Num. arom. heavy atoms : | 17 |
Fraction Csp3 : | 0.39 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 137.33 |
TPSA : | 127.37 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.71 cm/s |
Log Po/w (iLOGP) : | 2.71 |
Log Po/w (XLOGP3) : | 3.41 |
Log Po/w (WLOGP) : | 2.49 |
Log Po/w (MLOGP) : | 1.75 |
Log Po/w (SILICOS-IT) : | 2.31 |
Consensus Log Po/w : | 2.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.72 |
Solubility : | 0.00881 mg/ml ; 0.000019 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.76 |
Solubility : | 0.000799 mg/ml ; 0.00000172 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.7 |
Solubility : | 0.0000921 mg/ml ; 0.000000198 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.68 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | at 110℃; for 2 h; | Compound D (2.373 g, 5.92 mmol) was treated with N-methylpiperazine (10 ml) and the mixture stirred at 110° for 2 hours. The excess N-methylpiperazine was removed in vacuo then the residue was dissolved in ethyl acetate, washed with aqueous sodium bicarbonate solution, dried over magnesium sulphate, and concentrated. The residue was crystallised from methanol to give colourless crystals of desired product I (1.82 g, 66percent), 1H-NMR DMSOd6, δ 0.81 (4H, d), 1.79 (IH, m), 2.01 (3H, s), 2.18 (3H, s), 2.30 (4H, m), 3.35 (masked signal), 5.42 (IH, s), 6.02 (IH, br s), 7.47 (2H, d), 7.69 (2H, d), 9.22 (IH, s), 10.39 (IH, s), 11.69 (IH5 s). |
66% | at 110℃; for 2 h; | Compound D (2.373 g, 5.92 mmol) was treated with N-methylpiperazine (10 ml) and the mixture stirred at 110° for 2 hours. The excess N-methylpiperazine was removed in vacuo then the residue was dissolved in ethyl acetate, washed with aqueous sodium bicarbonate solution, dried over magnesium sulphate, and concentrated. The residue was crystallised from methanol to give colourless crystals of desired product I (MK-0457) (1.82 g, 66percent), 1H-NMR DMSO-d6, δ 0.81 (4H, d), 1.79 (IH, m), 2.01 (3H, s), 2.18 (3H, s), 2.30 (4H, m), 3.35 (masked signal), 5.42 (IH, s), 6.02 (IH, br s), 7.47 (2H, d), 7.69 (2H, d), 9.22 (IH, s), 10.39 (IH, s), 11.69 (IH, s). |
66% | at 110℃; for 2 h; | Compound D (2.373 g, 5.92 mmol) was treated with N-methylpiperazine (10 ml) and the mixture stirred at [110 FOR] 2 hours. The excess N-methylpiperazine was removed in vacuo then the residue was dissolved in ethyl acetate, washed with aqueous sodium bicarbonate solution, dried over magnesium sulphate, and concentrated. The residue was crystallised from methanol to give colourless crystals of desired product V-1 (1.82 g, [66percent),APOS;H-NMR] [DMSO-D6, (3] 0.81 [(4H,] d), 1.79 [(1H,] m), 2.01 [(3H,] s), 2.18 [(3H,] s), 2.30 (4H, m), 3.35 (masked signal), 5.42 [(1 H,] s), 6.02 [(1 H,] br s), 7.47 [(2H,] d), 7.69 (2H, d), 9.22 [(1 H,] s), 10.39 (lH, s), 11.69 (1H, s). |