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CAS No. : | 857876-30-3 | MDL No. : | MFCD12407403 |
Formula : | C22H29N5O9P2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ONDPWWDPQDCQNJ-UHFFFAOYSA-N |
M.W : | 569.44 | Pubchem ID : | 16097729 |
Synonyms : |
AMG 706 Diphosphate;AMG 706;Motesanib
|
Num. heavy atoms : | 33 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.23 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 6.0 |
Molar Refractivity : | 128.89 |
TPSA : | 166.51 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -7.91 cm/s |
Log Po/w (iLOGP) : | 1.2 |
Log Po/w (XLOGP3) : | 1.78 |
Log Po/w (WLOGP) : | 2.01 |
Log Po/w (MLOGP) : | 0.53 |
Log Po/w (SILICOS-IT) : | 3.43 |
Consensus Log Po/w : | 1.79 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.89 |
Solubility : | 0.0605 mg/ml ; 0.000128 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.9 |
Solubility : | 0.006 mg/ml ; 0.0000127 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -8.45 |
Solubility : | 0.00000166 mg/ml ; 0.0000000035 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.37 |
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 water at 20℃; Heating / reflux; light protection; | 2 Example 2AMG 706 diphosphate salt (30 g) was added into 200 iriL of boiling de-ionized (DI) water in a 300 ml beaker with magnetic stirring. Xhe solution was protected from light and cooled to ambient temperature (about 20 0C) overnight. The .needle-shaped fine crystals were collected using vacuum filtration. The filtration cake was rinsed using about 20 mL of DI water to wash off the yellow color and further dried on the filtration funnel with vacuum for about 7 hours. The collection of the dried solid from the filtration cake yielded AMG 706 monophosphate dihydrate. DSC, and TGA were performed on the material. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With water at 20 - 40℃; for 0.5 - 24h; | 1 Example 1AMG 706 anhydrous diphosphate (~100 mg) salt was added to 2 mL of water and placed on a rotator stirrer. Multiple runs were performed each at different temperatures between about room temperature to about 40 0C. Solid was isolated at various time points by vacuum filtering the supernatant and the material was air-dried overnight. Table 1. Solubility: time (hr) Temp (C) Solubility (mg/mL) pH0.5 " RT 22 2.61.0 RT 21 2.73.0 RT 21 2.76.0 RT 21 2.624.0 RT 21 2.96.0 40 20 2.624.0 40 26 3.0The monophosphate dihydrate salt was isolated and characterized by various analytical tools for its physico-chemical properties. Interconversion kinetics of anhydrous diphosphate to monophosphate dihydrate was studied under various conditions. The properties of the monophosphate dihydrate material is presented in Table 2 and Figures 1 and 3.Table 2: Stoichiometry and Elemental Analysis |
A123381[ 453562-69-1 ]
N-(3,3-Dimethylindolin-6-yl)-2-((pyridin-4-ylmethyl)amino)nicotinamide
Reason: Free-salt