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CAS No. : | 873652-48-3 | MDL No. : | MFCD26142660 |
Formula : | C25H34N6O3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WZRFLSDVFPIXOV-LRQRDZAKSA-N |
M.W : | 498.64 | Pubchem ID : | 46940575 |
Synonyms : |
|
Num. heavy atoms : | 35 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.56 |
Num. rotatable bonds : | 11 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 140.35 |
TPSA : | 144.56 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.91 cm/s |
Log Po/w (iLOGP) : | 3.48 |
Log Po/w (XLOGP3) : | 3.42 |
Log Po/w (WLOGP) : | 2.24 |
Log Po/w (MLOGP) : | 0.91 |
Log Po/w (SILICOS-IT) : | 3.23 |
Consensus Log Po/w : | 2.65 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.59 |
Solubility : | 0.0127 mg/ml ; 0.0000255 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.14 |
Solubility : | 0.000365 mg/ml ; 0.000000731 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -5.79 |
Solubility : | 0.000816 mg/ml ; 0.00000164 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 5.17 |
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 |
---|---|---|
Multi-step reaction with 3 steps 1.1: hydrogenchloride / 1,4-dioxane; water / 0.5 h 1.2: 0.08 h 1.3: 3 h / 20 °C 2.1: hydrogenchloride / 1,4-dioxane; water / 0.5 h 2.2: 0.08 h 2.3: 3 h / 20 °C 3.1: hydrogenchloride / 1,4-dioxane; water / 0.5 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.28 g | With hydrogenchloride In 1,4-dioxane; water for 0.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 24 h / 20 °C 2.1: hydrogenchloride / 1,4-dioxane; water / 0.5 h 2.2: 0.08 h 2.3: 3 h / 20 °C 3.1: hydrogenchloride / 1,4-dioxane; water / 0.5 h 3.2: 0.08 h 3.3: 3 h / 20 °C 4.1: hydrogenchloride / 1,4-dioxane; water / 0.5 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 24 h / 20 °C 2.1: hydrogenchloride / 1,4-dioxane; water / 0.5 h 2.2: 0.08 h 2.3: 3 h / 20 °C 3.1: hydrogenchloride / 1,4-dioxane; water / 0.5 h 3.2: 0.08 h 3.3: 3 h / 20 °C 4.1: hydrogenchloride / 1,4-dioxane; water / 0.5 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: hydrogenchloride / 1,4-dioxane; water / 0.5 h 1.2: 0.08 h 1.3: 3 h / 20 °C 2.1: hydrogenchloride / 1,4-dioxane; water / 0.5 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; benzotriazol-1-ol In 1,4-dioxane; ethyl acetate; N,N-dimethyl-formamide; acetonitrile | R.3.3 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (4-phenyl-[1,2,3]thiadiazol-5-yl)-amide step 3: To a solution of 18 and DIPEA (5 eq.) in DMF (10-15 vol) was added the Boc-L-N-methyl Ala (1.5 eq), HOBt (1.4 eq), and EDC-HCl (1.4 eq). The reaction was stirred for 1 h, diluted with EtOAc (15 vol) and washed with 1M HCl (2*), NaHCO3 (1*), and brine (1*) (1:1 aq/org). The organic extract was dried (Na2SO4), filtered and concentrated in vacuo to give afford Boc-protected conjugate product as a beige, foamy solid in ca. 85% yield. The Boc-protected product was dissolved in a solution of 4M HCl/dioxane (4-5 eq acid) and MeCN (0.25 volume eq to the dioxane solution) and stirred at RT for ca. 1 hr. The reaction was concentrated to dryness with toluene (2*) (same volume as deprotection solution) and the resulting solid was slurried in a solution of MTBE/EtOAc (70:30) (minimal volume necessary for easy stirring), filtered and collected to yield crude (S)-1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide (d) as an off-white free-flowing solid. |