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[ CAS No. 125238-99-5 ] {[proInfo.proName]}

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Chemical Structure| 125238-99-5
Chemical Structure| 125238-99-5
Structure of 125238-99-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 125238-99-5 ]

CAS No. :125238-99-5 MDL No. :MFCD00151941
Formula : C24H28N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :LIWKOFAHRLBNMG-FQEVSTJZSA-N
M.W : 440.49 Pubchem ID :2756101
Synonyms :

Calculated chemistry of [ 125238-99-5 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.38
Num. rotatable bonds : 12
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 118.53
TPSA : 113.96 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 3.75
Log Po/w (WLOGP) : 3.89
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 2.97
Consensus Log Po/w : 3.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.42
Solubility : 0.0168 mg/ml ; 0.0000381 mol/l
Class : Moderately soluble
Log S (Ali) : -5.84
Solubility : 0.000643 mg/ml ; 0.00000146 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.17
Solubility : 0.000298 mg/ml ; 0.000000678 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.08

Safety of [ 125238-99-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 125238-99-5 ]

* 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 [ 125238-99-5 ]
  • Downstream synthetic route of [ 125238-99-5 ]

[ 125238-99-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 24424-99-5 ]
  • [ 161420-87-7 ]
  • [ 125238-99-5 ]
YieldReaction ConditionsOperation in experiment
86.62% With sodium hydroxide In water; acetone at 0 - 10℃; for 4 h; B. The suspension 50g146 . 8nmolFmoc-Dab-OH with 700 ml acetone: water = 1:in 1(v/v), in 0-10 °C add 38.4g176 . 1nmol (Boc)2O, 0.5NNaOH adjusting pH= 7.5-8, reaction 4 hours after Fmoc-Dab (Boc)-OH56g processing product, yield 86.62percent, HPLC99 . 4percent. The infrared, nuclear magnetic resonance confirmed correct structure, see Figure 3, Figure 4.
Reference: [1] Patent: CN105348147, 2016, A, . Location in patent: Paragraph 0020
[2] Bulletin of the Chemical Society of Japan, 2004, vol. 77, # 10, p. 1915 - 1924
[3] European Journal of Medicinal Chemistry, 1995, vol. 30, # 2, p. 115 - 122
  • 2
  • [ 918428-66-7 ]
  • [ 125238-99-5 ]
Reference: [1] Synthetic Communications, 2006, vol. 36, # 19, p. 2901 - 2912
  • 3
  • [ 159530-17-3 ]
  • [ 125238-99-5 ]
Reference: [1] Synthetic Communications, 2006, vol. 36, # 19, p. 2901 - 2912
  • 4
  • [ 125238-99-5 ]
  • [ 161420-87-7 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 32, p. 11546 - 11554
[2] Journal of the American Chemical Society, 2014, vol. 136, # 39, p. 13498 - 13501
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