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[ CAS No. 1188910-76-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1188910-76-0
Chemical Structure| 1188910-76-0
Structure of 1188910-76-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1188910-76-0 ]

CAS No. :1188910-76-0 MDL No. :MFCD22124524
Formula : C24H22F3N5O5 Boiling Point : -
Linear Structure Formula :- InChI Key :DKNUPRMJNUQNHR-UHFFFAOYSA-N
M.W : 517.46 Pubchem ID :56846693
Synonyms :
RXDX-105;CEP-32496

Calculated chemistry of [ 1188910-76-0 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.25
Num. rotatable bonds : 10
Num. H-bond acceptors : 11.0
Num. H-bond donors : 2.0
Molar Refractivity : 127.28
TPSA : 120.63 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.2
Log Po/w (XLOGP3) : 4.97
Log Po/w (WLOGP) : 6.79
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 3.74
Consensus Log Po/w : 4.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.94
Solubility : 0.000595 mg/ml ; 0.00000115 mol/l
Class : Moderately soluble
Log S (Ali) : -7.24
Solubility : 0.0000297 mg/ml ; 0.0000000573 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.76
Solubility : 0.000000893 mg/ml ; 0.0000000017 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.98

Safety of [ 1188910-76-0 ]

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 [ 1188910-76-0 ]

* 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 [ 1188910-76-0 ]
  • Downstream synthetic route of [ 1188910-76-0 ]

[ 1188910-76-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 1188908-37-3 ]
  • [ 1188911-77-4 ]
  • [ 1188910-76-0 ]
YieldReaction ConditionsOperation in experiment
96% With dmap In Isopropyl acetate at 70℃; for 9 h; Inert atmosphere To a 10 L Chemglass jacketed reactor with N2 inlet/outlet was added compound 2 (200.0 g, 637 mmol), compound 3 (177.0 g, 596 mmol) and 4-Dimethylaminopyridine (DMAP) (2.88 g) followed by 4.0 L of isopropyl acetate. The internal temperature was raised to 70°C and heated for 9 hours. The reaction remained a slurry throughout there action and HPLC showed no compound 2 remaining after heating for that period. Next,2.0 L of heptane were added at 70°C and the reaction cooled to 20°C. The solids were stirred for lhour, filtered and the cake washed with 2.0 L of 1:1 isopropyl acetate/ heptanes. The white solids were placed in an oven with N2 bleed at 55°C under 75 mbar vacuum. The resulting solids weighed 295 g (96percent yield) of Form A0 with 99.3 percent purity by HPLC.
Reference: [1] Patent: WO2014/164648, 2014, A2, . Location in patent: Paragraph 23
  • 2
  • [ 1188908-37-3 ]
  • [ 1188911-75-2 ]
  • [ 1188910-76-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 3, p. 1082 - 1105
  • 3
  • [ 889940-13-0 ]
  • [ 1188910-76-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 3, p. 1082 - 1105
  • 4
  • [ 1188911-72-9 ]
  • [ 1188910-76-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 3, p. 1082 - 1105
  • 5
  • [ 1188911-74-1 ]
  • [ 1188910-76-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 3, p. 1082 - 1105
  • 6
  • [ 1188911-73-0 ]
  • [ 1188910-76-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 3, p. 1082 - 1105
  • 7
  • [ 591-27-5 ]
  • [ 1188910-76-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 3, p. 1082 - 1105
  • 8
  • [ 13790-39-1 ]
  • [ 1188910-76-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 3, p. 1082 - 1105
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