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CAS No. : | 956697-53-3 | MDL No. : | MFCD16038928 |
Formula : | C26H26F3N3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VZZJRYRQSPEMTK-CALCHBBNSA-N |
M.W : | 485.50 | Pubchem ID : | 24775005 |
Synonyms : |
Erismodegib;LDE225;NVP-LDE225
|
Num. heavy atoms : | 35 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.31 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 130.88 |
TPSA : | 63.69 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) : | -5.14 cm/s |
Log Po/w (iLOGP) : | 3.99 |
Log Po/w (XLOGP3) : | 5.81 |
Log Po/w (WLOGP) : | 6.51 |
Log Po/w (MLOGP) : | 3.25 |
Log Po/w (SILICOS-IT) : | 4.88 |
Consensus Log Po/w : | 4.89 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.43 |
Solubility : | 0.000181 mg/ml ; 0.000000372 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -6.92 |
Solubility : | 0.0000587 mg/ml ; 0.000000121 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -8.41 |
Solubility : | 0.00000189 mg/ml ; 0.0000000039 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.16 |
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 |
---|---|---|
61.1% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,2-dimethoxyethane; water at 130℃; Sealed tube | 4- (trifluoromethoxy) phenylboronic acid (254mg, 1.24mmol), 3-bromo -N- [6- (2,6- dimethyl - morpholin-4-yl) - pyridine 3-yl] -4-methyl -benzamide 5 (250mg, 0.62mmol), Pd (PPh 3) 4 (36mg, 0.03mmol), Na 2 CO 3 (2.0Maqueous solution, 1.23mL, 2.4mmol) and a mixture of DME (4.5mL) in a sealed tube and heated at130 ° C overnight. The reaction mixture was diluted with EtOAc and water. Theaqueous layer was extracted with EtOAc. The combined organic layers were washedwith brine and concentrated to give a crude product, which was then purified bypreparative mass triggered HPLC (C 18 column and eluted with 0.05percent TFA in CH 3CN-H 2 O elution) to give N - (6 - ((2S, 6R) -2,6- dimethyl-morpholino)pyridin-3-yl) -2-methyl-4 '- (trifluoromethoxy) biphenyl-3-carboxylic amide(183.5mg, yield 61.1percent). |