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[ CAS No. 857876-30-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 857876-30-3
Chemical Structure| 857876-30-3
Structure of 857876-30-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 857876-30-3 ]

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

Calculated chemistry of [ 857876-30-3 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.37

Safety of [ 857876-30-3 ]

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:

Application In Synthesis of [ 857876-30-3 ]

* 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.

  • Downstream synthetic route of [ 857876-30-3 ]

[ 857876-30-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 857876-30-3 ]
  • [ 945716-96-1 ]
YieldReaction ConditionsOperation 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.
  • 2
  • [ 857876-30-3 ]
  • [ 945716-96-1 ]
YieldReaction ConditionsOperation 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
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