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[ CAS No. 939791-38-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 939791-38-5
Chemical Structure| 939791-38-5
Structure of 939791-38-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 939791-38-5 ]

CAS No. :939791-38-5 MDL No. :MFCD14105612
Formula : C27H26F3N7O6S2 Boiling Point : -
Linear Structure Formula :- InChI Key :LKLWTLXTOVZFAE-UHFFFAOYSA-N
M.W : 665.66 Pubchem ID :16118986
Synonyms :
VS-6062 besylate;PF-562271 (besylate);PF-00562271 Besylate

Calculated chemistry of [ 939791-38-5 ]

Physicochemical Properties

Num. heavy atoms : 45
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.19
Num. rotatable bonds : 9
Num. H-bond acceptors : 12.0
Num. H-bond donors : 4.0
Molar Refractivity : 162.93
TPSA : 200.34 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.77
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 6.47
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 2.99

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 2.0
Muegge : 3.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -5.48
Solubility : 0.00223 mg/ml ; 0.00000335 mol/l
Class : Moderately soluble
Log S (Ali) : -6.57
Solubility : 0.000179 mg/ml ; 0.000000269 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.05
Solubility : 0.00000593 mg/ml ; 0.0000000089 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.24

Safety of [ 939791-38-5 ]

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 [ 939791-38-5 ]

* 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 [ 939791-38-5 ]
  • Downstream synthetic route of [ 939791-38-5 ]

[ 939791-38-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 98-11-3 ]
  • [ 939791-38-5 ]
YieldReaction ConditionsOperation in experiment
82% at 70℃; Industry scale To a Naljug, benzenesulfonic acid (1.8 kg, 1.5 eq.) and water (2 L) were added and agitated until the solution was homogeneous. The solution was then added to the reactor under speck free conditions. The product of step 3, the free base of Formula I (3.8 kg) was charged to a separate reactor followed by ethanol/water (20 gal/15 gal), the heated to 70° C. The hot slurry was transferred to the reactor containing the salt solution under speck free conditions. The reactor was cooled to 20-30° C. over 2 hrs then held between 20-30° C. for 12 hours. No solids were collected upon the first filtration. The solution was returned to the reactor under speck free conditions and the reactor cooled to 10-20° C. Material rapidly crystallized out of solution and was granulated for 12 hours. The slurry was filtered through a Nutche filter and the solids were isolated and dried for 24 hours at 20-30° C. The material was milled using the Bantam Mill. The final amount isolated was 4.02 kg, overall yield 82percent.
Reference: [1] Patent: US2011/33441, 2011, A1, . Location in patent: Page/Page column 8-9
  • 2
  • [ 3932-97-6 ]
  • [ 939791-38-5 ]
Reference: [1] Patent: US2011/33441, 2011, A1,
  • 3
  • [ 54-20-6 ]
  • [ 939791-38-5 ]
Reference: [1] Patent: US2011/33441, 2011, A1,
  • 4
  • [ 717907-76-1 ]
  • [ 939791-38-5 ]
Reference: [1] Patent: US2011/33441, 2011, A1,
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