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[ CAS No. 257933-82-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 257933-82-7
Chemical Structure| 257933-82-7
Structure of 257933-82-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 257933-82-7 ]

CAS No. :257933-82-7 MDL No. :MFCD09837868
Formula : C24H23ClFN5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WVUNYSQLFKLYNI-AATRIKPKSA-N
M.W : 467.92 Pubchem ID :6445562
Synonyms :
EKB-569;WAY-EKB 569;WAY-172569
Chemical Name :(E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide

Calculated chemistry of [ 257933-82-7 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.21
Num. rotatable bonds : 9
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 128.23
TPSA : 90.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
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) : 3.74
Log Po/w (XLOGP3) : 4.54
Log Po/w (WLOGP) : 5.33
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 4.57
Consensus Log Po/w : 4.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.37
Solubility : 0.00201 mg/ml ; 0.0000043 mol/l
Class : Moderately soluble
Log S (Ali) : -6.16
Solubility : 0.000325 mg/ml ; 0.000000695 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.25
Solubility : 0.00000266 mg/ml ; 0.0000000057 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.44

Safety of [ 257933-82-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 257933-82-7 ]

* 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 [ 257933-82-7 ]
  • Downstream synthetic route of [ 257933-82-7 ]

[ 257933-82-7 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 99083-25-7 ]
  • [ 124-40-3 ]
  • [ 361162-95-0 ]
  • [ 257933-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
  • 2
  • [ 106579-00-4 ]
  • [ 257933-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
  • 3
  • [ 116435-75-7 ]
  • [ 257933-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
  • 4
  • [ 361162-90-5 ]
  • [ 257933-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
  • 5
  • [ 214476-07-0 ]
  • [ 257933-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
  • 6
  • [ 361162-91-6 ]
  • [ 257933-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
  • 7
  • [ 214476-09-2 ]
  • [ 257933-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
  • 8
  • [ 214476-08-1 ]
  • [ 257933-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
  • 9
  • [ 361162-92-7 ]
  • [ 257933-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
  • 10
  • [ 492456-51-6 ]
  • [ 257933-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
  • 11
  • [ 621-33-0 ]
  • [ 257933-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
  • 12
  • [ 1056149-69-9 ]
  • [ 361162-95-0 ]
  • [ 257933-82-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 1, p. 49 - 63
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