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[ CAS No. 587871-26-9 ] {[proInfo.proName]}

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Chemical Structure| 587871-26-9
Chemical Structure| 587871-26-9
Structure of 587871-26-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 587871-26-9 ]

CAS No. :587871-26-9 MDL No. :MFCD08276985
Formula : C21H17NO3S2 Boiling Point : -
Linear Structure Formula :- InChI Key :XRKYMMUGXMWDAO-UHFFFAOYSA-N
M.W : 395.49 Pubchem ID :5278396
Synonyms :
​ATM Kinase Inhibitor;ATM Kinase Inhibitor

Calculated chemistry of [ 587871-26-9 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.19
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 110.83
TPSA : 93.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.62
Log Po/w (XLOGP3) : 3.94
Log Po/w (WLOGP) : 4.38
Log Po/w (MLOGP) : 3.4
Log Po/w (SILICOS-IT) : 4.9
Consensus Log Po/w : 4.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.14
Solubility : 0.00289 mg/ml ; 0.00000732 mol/l
Class : Moderately soluble
Log S (Ali) : -5.6
Solubility : 0.000997 mg/ml ; 0.00000252 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.29
Solubility : 0.0000201 mg/ml ; 0.0000000507 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.69

Safety of [ 587871-26-9 ]

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 [ 587871-26-9 ]

* 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.

  • Upstream synthesis route of [ 587871-26-9 ]
  • Downstream synthetic route of [ 587871-26-9 ]

[ 587871-26-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 108847-76-3 ]
  • [ 119671-47-5 ]
  • [ 587871-26-9 ]
YieldReaction ConditionsOperation in experiment
4% With potassium carbonate In 1,4-dioxane at 90℃; for 24 h; Sonication Example 1
Synthesis of 2-Thianthren-1-yl-6-morpholin-4-yl-pyran-4-one (4)
2-Chloro-6-morpholin-4-yl-pyran-4-one (3) (863 mg, 4 mmol), thianthrene-1-boronic acid (1.145 g, 4.4 mmol), and ground potassium carbonate (1.105 g, 8 mmol) were suspended in dioxane (10 ml) and degassed (sonication for 5 minutes then saturated with N2). Pd(PPh3)4 (231 mg, 0.2 mmol) was then added and the reaction mixture was then heated at 90° C. for 24 hours under a vigorous stirring and a N2 atmosphere.
The solvent was removed in vacuo and the residue was then suspended in water 50 ml) and extracted with ethyl acetate (3*100 ml).
The organics were combined, washed with saturated brine and dried over sodium sulphate.
The solvent was removed in vacuo and the residue was purified by column chromatography (silica; ethyl acetate:ethanol; 9:1) to give the title compound as a white solid (70 mg, 4percent).
1H-NMR (300 MHz, DMSO-d6): δH=3.44 (4H, t, J 5 Hz); 3.76 (4H, t, J 5 Hz); 5.57 (1H, d, J 2 Hz); 6.30 (1H, d, J 2 Hz); 7.43 (2H, m); 7.53 (1H, t, 8 Hz); 7.66 (3H, m); 8.49 (1H, dd, J land 8 Hz).
m/z (LC-MS, ESP): 396 (M++1).
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 8, p. 1958 - 1972
[2] Patent: US2004/2492, 2004, A1, . Location in patent: Page/Page column 20
  • 2
  • [ 85839-49-2 ]
  • [ 587871-26-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 8, p. 1958 - 1972
  • 3
  • [ 81189-95-9 ]
  • [ 587871-26-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 8, p. 1958 - 1972
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