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CAS No. : | 1622921-15-6 | MDL No. : | MFCD28137688 |
Formula : | C15H15BrN4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XNWBCMSPDCSWSD-UHFFFAOYSA-N |
M.W : | 363.28 | Pubchem ID : | 86280479 |
Synonyms : |
Remodelin hydrobromide;Remodelin (hydrobromide)
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.27 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 92.41 |
TPSA : | 89.31 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.49 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 4.26 |
Log Po/w (WLOGP) : | 4.79 |
Log Po/w (MLOGP) : | 2.28 |
Log Po/w (SILICOS-IT) : | 4.52 |
Consensus Log Po/w : | 3.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.97 |
Solubility : | 0.00393 mg/ml ; 0.0000108 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.85 |
Solubility : | 0.000516 mg/ml ; 0.00000142 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.37 |
Solubility : | 0.00156 mg/ml ; 0.0000043 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.3 |
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 |
---|---|---|
45% | In isopropyl alcohol at 20℃; | Compound 1 4-( 4-Cyanophenyl)-2-( 2-cyclopentylidenehydrazinyl)thiazole (Remodelin) 2-Cyclopentylidenehydrazine-l-carbothioamide (which may be prepared as described in Scheme 2 hereinbefore) (1 g, 4.46 mmol) and 2-bromo-4'- cyanoacetophenone (which may be prepared as described in Scheme 1 hereinbefore) (700 mg, 4.45 mmol) were stirred overnight in 12 ml of isopropanol at room temperature. The precipitate was filtered and recrystallized from hot ethanol to yield the hydrobromide salt of the desired compound (559 mg, 1.98 mmol, 45%) as light yellow needles. This was resuspended in DMSO at a concentration of lOmg/mL for use in cellular assays. W NMR (500 MHz, CDC ) : δ 12.11 (br s), 7.84 (d, J = 9.0 Hz, 2H), 7.81 (d, J = 9.0 Hz, 2H), 6.84 (s, 1H), 2.61 (t, J = 9.0 Hz, 2H), 2.51 (t, J = 9.0 Hz, 2H), 1.94-1.80 (m, 4H); 13C NMR (125 MHz, CDCb) : δ 173.8, 169.5, 138.8, 133.5, 131.3, 126.3, 118.0, 114.1, 103.8, 33.7, 31.2, 25.2, 25.0; HRMS (m/z) : [M]+ calcd. for Ci5Hi5N4S, 283.1009; found, 283.1017. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: isopropyl alcohol / 24 h / Reflux 2: isopropyl alcohol / 20 °C |