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CAS No. : | 1073160-26-5 | MDL No. : | MFCD28144730 |
Formula : | C20H22ClF3N8O3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RCHQNUQAHJNRBY-UHFFFAOYSA-N |
M.W : | 546.95 | Pubchem ID : | 25117347 |
Synonyms : |
PF 04554878 hydrochloride;VS-6063 hydrochloride;Defactinib hydrochloride
|
Num. heavy atoms : | 36 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 10.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 129.09 |
TPSA : | 150.48 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -8.05 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.23 |
Log Po/w (WLOGP) : | 5.09 |
Log Po/w (MLOGP) : | 0.75 |
Log Po/w (SILICOS-IT) : | 0.94 |
Consensus Log Po/w : | 1.8 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -4.35 |
Solubility : | 0.0247 mg/ml ; 0.0000451 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.03 |
Solubility : | 0.00516 mg/ml ; 0.00000943 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.57 |
Solubility : | 0.0000147 mg/ml ; 0.0000000269 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.78 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
100% | Stage #1: 4-((4-chloro-5-(trifluoromethyl)pyrimidin-2-yl)amino)-N-methylbenzamide; N-(3-aminomethyl-pyrazin-2-yl)-N-methyl-methane sulfonamide acetate With N-ethyl-N,N-diisopropylamine In 1,1-dichloroethane; <i>tert</i>-butyl alcohol at 88℃; for 1.5h; Stage #2: With hydrogenchloride In 1,4-dioxane at 20℃; for 1h; | 15A Example 15A; Preparation of 4-(4-[(3-methanesulfonyl-methyl-amino)-pyrazin-2-ylmethyl]-amino}-5-(trifluoromethyl)-pyrimidin-2-ylamino)-N-methyl-benzamide hydrochloride salt (15A) Step 1. A suspension of B20 (26.3 mmol), B2 (28.9 mmol) and diisopropylethyl amine (105 mmol) was mixed in 1:1 DCE:tBuOH (80 mL) and heated to 88° C. in a sealed flask for 1.5 hour. The mixture turned green and a solid precipitated. The suspension was diluted with Et2O/EtOH (10:1) and filtered to obtain 10.1 g of a white solid (75%). 8 g of this product was slurried in 400 mL of MeOH and to the mixture was added 18 mL 4.0M HCl in dioxane. This was stirred at room temperature for 1 hour, then it was filtered to obtain 15A as an off-white solid HCl salt (quant yield). 1H NMR (400 MHz, DMSO-d6) δ ppm 2.75 (d, J=3.74 Hz, 3H), 3.18 (m, 6H), 5.01 (d, J=4.98 Hz, 2H), 7.52 (d, 2H), 7.67 (d, J=8.72 Hz, 2H), 7.98 (br. s., 1H), 8.29 (d, J=4.15 Hz, 1H), 8.42 (s, 1H), 8.59 (d, 1H), 8.68 (d, 1H), 10.38 (s, 1H). ESI-MS: 511.1 (MH+), 509.2 (M-H)-. FAK IC50: 0.00179 μM (Table 1, Example 318) |