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CAS No. : | 1188910-76-0 | MDL No. : | MFCD22124524 |
Formula : | C24H22F3N5O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DKNUPRMJNUQNHR-UHFFFAOYSA-N |
M.W : | 517.46 | Pubchem ID : | 56846693 |
Synonyms : |
RXDX-105;CEP-32496
|
Num. heavy atoms : | 37 |
Num. arom. heavy atoms : | 21 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 11.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 127.28 |
TPSA : | 120.63 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.93 cm/s |
Log Po/w (iLOGP) : | 3.2 |
Log Po/w (XLOGP3) : | 4.97 |
Log Po/w (WLOGP) : | 6.79 |
Log Po/w (MLOGP) : | 2.4 |
Log Po/w (SILICOS-IT) : | 3.74 |
Consensus Log Po/w : | 4.22 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.94 |
Solubility : | 0.000595 mg/ml ; 0.00000115 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -7.24 |
Solubility : | 0.0000297 mg/ml ; 0.0000000573 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -8.76 |
Solubility : | 0.000000893 mg/ml ; 0.0000000017 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.98 |
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 |
---|---|---|
96% | With dmap In Isopropyl acetate at 70℃; for 9 h; Inert atmosphere | To a 10 L Chemglass jacketed reactor with N2 inlet/outlet was added compound 2 (200.0 g, 637 mmol), compound 3 (177.0 g, 596 mmol) and 4-Dimethylaminopyridine (DMAP) (2.88 g) followed by 4.0 L of isopropyl acetate. The internal temperature was raised to 70°C and heated for 9 hours. The reaction remained a slurry throughout there action and HPLC showed no compound 2 remaining after heating for that period. Next,2.0 L of heptane were added at 70°C and the reaction cooled to 20°C. The solids were stirred for lhour, filtered and the cake washed with 2.0 L of 1:1 isopropyl acetate/ heptanes. The white solids were placed in an oven with N2 bleed at 55°C under 75 mbar vacuum. The resulting solids weighed 295 g (96percent yield) of Form A0 with 99.3 percent purity by HPLC. |