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[ CAS No. 146954-74-7 ] {[proInfo.proName]}

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Chemical Structure| 146954-74-7
Chemical Structure| 146954-74-7
Structure of 146954-74-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 146954-74-7 ]

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Product Details of [ 146954-74-7 ]

CAS No. :146954-74-7 MDL No. :MFCD06657648
Formula : C30H29FN2O7 Boiling Point : -
Linear Structure Formula :- InChI Key :CSSFZSSZXOCCJB-YULOIDQLSA-N
M.W : 548.56 Pubchem ID :7073186
Synonyms :
Chemical Name :1-((2R,3R,4R,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-3-fluoro-4-hydroxytetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Calculated chemistry of [ 146954-74-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.27
Num. rotatable bonds : 9
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 144.22
TPSA : 112.01 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.29
Log Po/w (XLOGP3) : 3.65
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 4.05
Consensus Log Po/w : 3.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.39
Solubility : 0.00223 mg/ml ; 0.00000407 mol/l
Class : Moderately soluble
Log S (Ali) : -5.69
Solubility : 0.00112 mg/ml ; 0.00000204 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.04
Solubility : 0.00000504 mg/ml ; 0.0000000092 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.38

Safety of [ 146954-74-7 ]

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 [ 146954-74-7 ]

* 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 [ 146954-74-7 ]

[ 146954-74-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 102691-36-1 ]
  • [ 146954-74-7 ]
  • [ 146954-75-8 ]
YieldReaction ConditionsOperation in experiment
67.3% With 1H-tetrazole; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; Inert atmosphere 5’-O-(4,4’-Dimethoxytrityl)-2’-deoxy-2’-fluorouridine (3.00 g, 5.47 mmol) obtained in Preparation Example 27-(1)was dissolved in anhydrous dichloromethane (50 ml) under an argon atmosphere, N,N-diisopropylethylamine (0.55 ml,3.18 mmol), 1H-tetrazole (0.45 g, 6.45 mmol) and 2-cyanoethyl-N,N,N’,N’-tetraisopropylphosphordiamidite (1.92 g, 6.36mmol) were added, and the mixture was stirred at room temperature overnight. The completion of the reaction wasconfirmed, 5percent aqueous sodium hydrogen carbonate solution (20 ml) was added to the reaction mixture to allow layerseparation, and the organic layer was washed with saturated brine (20 ml). The organic layer was dried over sodiumsulfate, the filtrate was concentrated and the obtained crude product was purified by silica gel chromatography (hexane:ethyl acetate=75:25 - 30/70(v/v), containing 3percent triethylamine). The object fractions were collected and concentratedto give the title compound (2.76 g, 67.3percent).
Reference： [1] Patent: EP2816053, 2014, A1, . Location in patent: Paragraph 0371
[2] Patent: US9371353, 2016, B2, . Location in patent: Page/Page column 78
  • 2
  • [ 146954-74-7 ]
  • [ 146954-75-8 ]
Reference： [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 7, p. 831 - 841
  • 3
  • [ 124482-92-4 ]
  • [ 146954-74-7 ]
  • [ 146954-75-8 ]
Reference： [1] Helvetica Chimica Acta, 1997, vol. 80, # 6, p. 1952 - 1971
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