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CAS No. : | 1675203-84-5 | MDL No. : | MFCD29905455 |
Formula : | C25H29N3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JEDPSOYOYVELLZ-UHFFFAOYSA-N |
M.W : | 419.52 | Pubchem ID : | 117951478 |
Synonyms : |
Programmed Cell Death 1/Programmed Cell Death-Ligand 1 Inhibitor 2;PD-1/PD-L1 inhibitor 2
|
Num. heavy atoms : | 31 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.28 |
Num. rotatable bonds : | 11 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 122.11 |
TPSA : | 72.48 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.28 cm/s |
Log Po/w (iLOGP) : | 3.83 |
Log Po/w (XLOGP3) : | 3.63 |
Log Po/w (WLOGP) : | 3.57 |
Log Po/w (MLOGP) : | 2.62 |
Log Po/w (SILICOS-IT) : | 5.05 |
Consensus Log Po/w : | 3.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.43 |
Solubility : | 0.0155 mg/ml ; 0.000037 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.84 |
Solubility : | 0.00606 mg/ml ; 0.0000145 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -9.28 |
Solubility : | 0.000000222 mg/ml ; 0.0000000005 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.47 |
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: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium hydrogencarbonate / toluene; ethanol / 0.5 h / 80 °C / Inert atmosphere 2: caesium carbonate; palladium diacetate; tert-butyl XPhos / toluene / 80 °C / Inert atmosphere 3: sodium cyanoborohydride / N,N-dimethyl-formamide; acetic acid / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium hydrogencarbonate / toluene; ethanol / 0.5 h / 80 °C / Inert atmosphere 2: caesium carbonate; palladium diacetate; tert-butyl XPhos / toluene / 80 °C / Inert atmosphere 3: sodium cyanoborohydride / N,N-dimethyl-formamide; acetic acid / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
11 mg | With sodium cyanoborohydride; In acetic acid; N,N-dimethyl-formamide; at 20℃; | Combined sodium cyanoborohydride (20 mg, 0.318 mmol), N-(2- aminoethyl)acetamide (25 mg, 0.245 mmol), and crude 2-methoxy-6-((2-methyl-[l,l'- biphenyl]-3-yl)methoxy)nicotinaldehyde (20 mg, 0.060 mmol) in DMF (2 mL) and acetic acid (0.100 mL) at 1 :00 pm. Stirred at room temperature overnight. LC/MS showed product: 3.5 minutes, M+l= 420.3,EM = 419.2. The crude material was purified via preparative LC/MS with the following conditions: Column: XBridge CI 8, 19 x 200 mm, 5-muiotaeta particles; Mobile Phase A: 5:95 acetonitrile: water with 10-mM ammonium acetate; Mobile Phase B: 95:5 acetonitrile: water with 10-mM ammonium acetate; Gradient: 35- 75% B over 15 minutes, then a 5-minute hold at 100% B; Flow: 20 mL/min. Fractions containing the desired product were combined and dried via centrifugal evaporation. The yield of the product was 11.0 mg, and its estimated purity by LCMS analysis was 96%>. 1H NMR (600MHz, DMSO-d6) delta 7.80 (br. s., 1H), 7.62 (d, J=8.1 Hz, 1H), 7.48 - 7.43 (m, 3H), 7.41 - 7.36 (m, 1H), 7.31 (d, J=7.3 Hz, 2H), 7.26 (t, J=7.5 Hz, 1H), 7.18 (d, J=7.7 Hz, 1H), 6.42 (d, J=7.7 Hz, 1H), 5.41 (s, 2H), 3.89 (s, 3H), 3.58 (s, 1H), 3.18 - 3.05 (m, 2H), 2.22 (s, 3H), 1.82 - 1.72 (m, 3H). The methylenes of the diamino acetamide were assumed to be under the DMSO peak at 2.5 ppm. |