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[ CAS No. 935693-62-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 935693-62-2
Chemical Structure| 935693-62-2
Structure of 935693-62-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 935693-62-2 ]

CAS No. :935693-62-2 MDL No. :
Formula : C28H38N6O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OSXFATOLZGZLSK-UHFFFAOYSA-N
M.W : 490.64 Pubchem ID :25150857
Synonyms :

Calculated chemistry of [ 935693-62-2 ]

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.5
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 156.11
TPSA : 65.99 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.67
Log Po/w (XLOGP3) : 4.51
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 3.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.59
Solubility : 0.00126 mg/ml ; 0.00000257 mol/l
Class : Moderately soluble
Log S (Ali) : -5.62
Solubility : 0.00119 mg/ml ; 0.00000242 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.33
Solubility : 0.0000229 mg/ml ; 0.0000000467 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.26

Safety of [ 935693-62-2 ]

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 [ 935693-62-2 ]

* 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 [ 935693-62-2 ]
  • Downstream synthetic route of [ 935693-62-2 ]

[ 935693-62-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 4318-37-0 ]
  • [ 935693-62-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 24, p. 7950 - 7953
[2] Journal of Medicinal Chemistry, 2010, vol. 53, # 15, p. 5844 - 5857
[3] MedChemComm, 2017, vol. 8, # 5, p. 1069 - 1092
  • 2
  • [ 4318-37-0 ]
  • [ 935693-62-2 ]
Reference: [1] Patent: WO2018/5799, 2018, A1, . Location in patent: Page/Page column 46
  • 3
  • [ 27631-29-4 ]
  • [ 935693-62-2 ]
Reference: [1] MedChemComm, 2017, vol. 8, # 5, p. 1069 - 1092
[2] Patent: WO2018/5799, 2018, A1,
  • 4
  • [ 50541-93-0 ]
  • [ 935693-62-2 ]
Reference: [1] MedChemComm, 2017, vol. 8, # 5, p. 1069 - 1092
  • 5
  • [ 29608-05-7 ]
  • [ 935693-62-2 ]
Reference: [1] Patent: WO2018/5799, 2018, A1,
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