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CAS No. : | 587871-26-9 | MDL No. : | MFCD08276985 |
Formula : | C21H17NO3S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XRKYMMUGXMWDAO-UHFFFAOYSA-N |
M.W : | 395.49 | Pubchem ID : | 5278396 |
Synonyms : |
ATM Kinase Inhibitor;ATM Kinase Inhibitor
|
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.19 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 110.83 |
TPSA : | 93.28 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 3.62 |
Log Po/w (XLOGP3) : | 3.94 |
Log Po/w (WLOGP) : | 4.38 |
Log Po/w (MLOGP) : | 3.4 |
Log Po/w (SILICOS-IT) : | 4.9 |
Consensus Log Po/w : | 4.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.14 |
Solubility : | 0.00289 mg/ml ; 0.00000732 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.6 |
Solubility : | 0.000997 mg/ml ; 0.00000252 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.29 |
Solubility : | 0.0000201 mg/ml ; 0.0000000507 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.69 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
4% | With potassium carbonate In 1,4-dioxane at 90℃; for 24 h; Sonication | Example 1 Synthesis of 2-Thianthren-1-yl-6-morpholin-4-yl-pyran-4-one (4) 2-Chloro-6-morpholin-4-yl-pyran-4-one (3) (863 mg, 4 mmol), thianthrene-1-boronic acid (1.145 g, 4.4 mmol), and ground potassium carbonate (1.105 g, 8 mmol) were suspended in dioxane (10 ml) and degassed (sonication for 5 minutes then saturated with N2). Pd(PPh3)4 (231 mg, 0.2 mmol) was then added and the reaction mixture was then heated at 90° C. for 24 hours under a vigorous stirring and a N2 atmosphere. The solvent was removed in vacuo and the residue was then suspended in water 50 ml) and extracted with ethyl acetate (3*100 ml). The organics were combined, washed with saturated brine and dried over sodium sulphate. The solvent was removed in vacuo and the residue was purified by column chromatography (silica; ethyl acetate:ethanol; 9:1) to give the title compound as a white solid (70 mg, 4percent). 1H-NMR (300 MHz, DMSO-d6): δH=3.44 (4H, t, J 5 Hz); 3.76 (4H, t, J 5 Hz); 5.57 (1H, d, J 2 Hz); 6.30 (1H, d, J 2 Hz); 7.43 (2H, m); 7.53 (1H, t, 8 Hz); 7.66 (3H, m); 8.49 (1H, dd, J land 8 Hz). m/z (LC-MS, ESP): 396 (M++1). |