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[ CAS No. 122833-04-9 ] {[proInfo.proName]}

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Chemical Structure| 122833-04-9
Chemical Structure| 122833-04-9
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Product Details of [ 122833-04-9 ]

CAS No. :122833-04-9 MDL No. :MFCD11848954
Formula : C12H19N3O Boiling Point : -
Linear Structure Formula :- InChI Key :LUYPGLRYFIVYTH-UHFFFAOYSA-N
M.W :221.30 Pubchem ID :20136253
Synonyms :

Calculated chemistry of [ 122833-04-9 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.6
TPSA : 41.73 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 0.28
Log Po/w (MLOGP) : 0.82
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.83 mg/ml ; 0.00828 mol/l
Class : Soluble
Log S (Ali) : -1.62
Solubility : 5.3 mg/ml ; 0.0239 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.34
Solubility : 1.0 mg/ml ; 0.00454 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 122833-04-9 ]

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 [ 122833-04-9 ]

* 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 [ 122833-04-9 ]
  • Downstream synthetic route of [ 122833-04-9 ]

[ 122833-04-9 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 109-01-3 ]
  • [ 59557-91-4 ]
  • [ 122833-04-9 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 11, p. 2809 - 2812
  • 2
  • [ 109-01-3 ]
  • [ 122833-04-9 ]
Reference: [1] Patent: WO2011/79231, 2011, A1,
[2] European Journal of Medicinal Chemistry, 2013, vol. 66, p. 82 - 90
[3] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 12, p. 2767 - 2780
[4] Patent: EP2952510, 2015, A1,
[5] Journal of Medicinal Chemistry, 2016, vol. 59, # 10, p. 4948 - 4964
[6] Patent: CN105384694, 2016, A,
[7] Patent: CN105218561, 2016, A,
[8] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 18, p. 4206 - 4217
[9] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 21, p. 4832 - 4837
[10] Chemical Biology and Drug Design, 2017, vol. 90, # 5, p. 995 - 1006
[11] Patent: US2018/208564, 2018, A1,
[12] Patent: EP3372594, 2018, A1,
  • 3
  • [ 448-19-1 ]
  • [ 122833-04-9 ]
Reference: [1] Patent: WO2011/79231, 2011, A1,
[2] European Journal of Medicinal Chemistry, 2013, vol. 66, p. 82 - 90
[3] European Journal of Medicinal Chemistry, 2014, vol. 77, p. 75 - 83
[4] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 12, p. 2767 - 2780
[5] Patent: EP2952510, 2015, A1,
[6] Journal of Medicinal Chemistry, 2016, vol. 59, # 10, p. 4948 - 4964
[7] Patent: CN105384694, 2016, A,
[8] Patent: CN105218561, 2016, A,
[9] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 18, p. 4206 - 4217
[10] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 21, p. 4832 - 4837
[11] Chemical Biology and Drug Design, 2017, vol. 90, # 5, p. 995 - 1006
[12] Patent: US2018/208564, 2018, A1,
[13] Patent: EP3372594, 2018, A1,
  • 4
  • [ 446-36-6 ]
  • [ 122833-04-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 2014, vol. 77, p. 75 - 83
  • 5
  • [ 109-01-3 ]
  • [ 448-19-1 ]
  • [ 122833-04-9 ]
Reference: [1] Patent: CN106905245, 2017, A,
  • 6
  • [ 122833-04-9 ]
  • [ 1213269-23-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 2, p. 638 - 643
[2] European Journal of Medicinal Chemistry, 2014, vol. 77, p. 75 - 83
[3] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 21, p. 4832 - 4837
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