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[ CAS No. 956697-53-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 956697-53-3
Chemical Structure| 956697-53-3
Structure of 956697-53-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 956697-53-3 ]

CAS No. :956697-53-3 MDL No. :MFCD16038928
Formula : C26H26F3N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VZZJRYRQSPEMTK-CALCHBBNSA-N
M.W : 485.50 Pubchem ID :24775005
Synonyms :
Erismodegib;LDE225;NVP-LDE225
Chemical Name :N-(6-(cis-2,6-Dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide

Calculated chemistry of [ 956697-53-3 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.31
Num. rotatable bonds : 7
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 130.88
TPSA : 63.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.99
Log Po/w (XLOGP3) : 5.81
Log Po/w (WLOGP) : 6.51
Log Po/w (MLOGP) : 3.25
Log Po/w (SILICOS-IT) : 4.88
Consensus Log Po/w : 4.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.43
Solubility : 0.000181 mg/ml ; 0.000000372 mol/l
Class : Poorly soluble
Log S (Ali) : -6.92
Solubility : 0.0000587 mg/ml ; 0.000000121 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.41
Solubility : 0.00000189 mg/ml ; 0.0000000039 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.16

Safety of [ 956697-53-3 ]

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 [ 956697-53-3 ]

* 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.

  • Upstream synthesis route of [ 956697-53-3 ]
  • Downstream synthetic route of [ 956697-53-3 ]

[ 956697-53-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 139301-27-2 ]
  • [ 956697-53-3 ]
YieldReaction ConditionsOperation in experiment
61.1% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,2-dimethoxyethane; water at 130℃; Sealed tube 4- (trifluoromethoxy) phenylboronic acid (254mg, 1.24mmol), 3-bromo -N- [6- (2,6- dimethyl - morpholin-4-yl) - pyridine 3-yl] -4-methyl -benzamide 5 (250mg, 0.62mmol), Pd (PPh 3) 4 (36mg, 0.03mmol), Na 2 CO 3 (2.0Maqueous solution, 1.23mL, 2.4mmol) and a mixture of DME (4.5mL) in a sealed tube and heated at130 ° C overnight. The reaction mixture was diluted with EtOAc and water. Theaqueous layer was extracted with EtOAc. The combined organic layers were washedwith brine and concentrated to give a crude product, which was then purified bypreparative mass triggered HPLC (C 18 column and eluted with 0.05percent TFA in CH 3CN-H 2 O elution) to give N - (6 - ((2S, 6R) -2,6- dimethyl-morpholino)pyridin-3-yl) -2-methyl-4 '- (trifluoromethoxy) biphenyl-3-carboxylic amide(183.5mg, yield 61.1percent).
Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 47, p. 9562 - 9571
[2] Patent: CN103893184, 2016, B, . Location in patent: Paragraph 0096; 0100
[3] Drugs of the Future, 2014, vol. 39, # 10, p. 677 - 684
  • 2
  • [ 4548-45-2 ]
  • [ 956697-53-3 ]
Reference: [1] Drugs of the Future, 2014, vol. 39, # 10, p. 677 - 684
[2] Drugs of the Future, 2014, vol. 39, # 10, p. 677 - 684
[3] Patent: CN103893184, 2016, B,
  • 3
  • [ 141-91-3 ]
  • [ 956697-53-3 ]
Reference: [1] Drugs of the Future, 2014, vol. 39, # 10, p. 677 - 684
[2] Drugs of the Future, 2014, vol. 39, # 10, p. 677 - 684
[3] Patent: CN103893184, 2016, B,
  • 4
  • [ 20753-88-2 ]
  • [ 956697-53-3 ]
Reference: [1] Patent: CN105330658, 2016, A,
[2] Patent: CN105330658, 2016, A,
  • 5
  • [ 14618-62-3 ]
  • [ 956697-53-3 ]
Reference: [1] Patent: CN105330658, 2016, A,
[2] Patent: CN105330658, 2016, A,
  • 6
  • [ 7697-26-9 ]
  • [ 956697-53-3 ]
Reference: [1] Drugs of the Future, 2014, vol. 39, # 10, p. 677 - 684
  • 7
  • [ 139301-27-2 ]
  • [ 956697-53-3 ]
Reference: [1] Drugs of the Future, 2014, vol. 39, # 10, p. 677 - 684
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