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CAS No. : | 1364488-67-4 | MDL No. : | MFCD28099816 |
Formula : | C25H27Cl2N3O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OTUBDDRFPQLPKD-UHFFFAOYSA-N |
M.W : | 504.41 | Pubchem ID : | 56943013 |
Synonyms : |
|
Chemical Name : | Ethyl 3-(2-(tert-butylamino)-1-(N-(4-chlorobenzyl)formamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylate |
Num. heavy atoms : | 34 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.32 |
Num. rotatable bonds : | 11 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 134.03 |
TPSA : | 91.5 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) : | -5.69 cm/s |
Log Po/w (iLOGP) : | 3.61 |
Log Po/w (XLOGP3) : | 5.19 |
Log Po/w (WLOGP) : | 4.79 |
Log Po/w (MLOGP) : | 3.5 |
Log Po/w (SILICOS-IT) : | 5.6 |
Consensus Log Po/w : | 4.54 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.84 |
Solubility : | 0.000733 mg/ml ; 0.00000145 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.86 |
Solubility : | 0.0000699 mg/ml ; 0.000000139 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -8.28 |
Solubility : | 0.00000265 mg/ml ; 0.0000000053 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.89 |
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 |
---|---|---|
With RegisCell (#784106, OD); In ethanol; carbon dioxide; at 40.0℃;Resolution of racemate;Purification / work up; | Inventive compounds according to Formulae I or II that contain a chiral center can be resolved using chiral supercritical fluid column chromatography (SFC). For instance, the two enantiomers of compound 81 were obtained in 20 milligram (mg) amounts using SFC.Experiments were performed using the analytical SFC-MS Resolution System (Waters 2998 Photodiode Array Detector, Waters 3100 Mass Detector), and the preparative TharSFC System (Waters 2998 Photodiode Array Detector). Both analytical and preparative SFC columns were operating at 40 C in Analytical-2-Prep Column Oven. Carbon dioxide supplied by BDS 500 Gas Delivery System was used as the primary mobile phase for SFC.The enantiomers of 81 were separated by preparative SFC. Enantiomer 1 had a retention time of 1.55 minutes (tR = 1.55 min), while the second enantiomer eluted at 2.07 minutes (tR = 2.07 min). Preparative SFC was performed using RegisCell (No.784106, OD), column that has 5 muMu particles, and an internal diameter (i.d), of 250 mm x 21.1 mm. The flow rate was 100 ml/minute and an isocratic elution was performed using 20% ethanol. The injection volume was maintained at 500 mu. The concentration of stock solution was 100 mg/mL.Representative chromatographic traces for the separation of enantiomers of compound 81 using (A) analytical and (B) preparative SFC is shown in Figure 3. |