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Chemical Structure| 847818-74-0 Chemical Structure| 847818-74-0

Structure of 847818-74-0

Chemical Structure| 847818-74-0

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CAS No.: 847818-74-0

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Product Details of [ 847818-74-0 ]

CAS No. :847818-74-0
Formula : C10H17BN2O2
M.W : 208.07
SMILES Code : CC1(C)C(C)(C)OB(C2=CC=NN2C)O1
MDL No. :MFCD05861380
InChI Key :HLXOVAMYQUFLPE-UHFFFAOYSA-N
Pubchem ID :4912908

Safety of [ 847818-74-0 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 847818-74-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 15
Num. arom. heavy atoms 5
Fraction Csp3 0.7
Num. rotatable bonds 1
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 59.97
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

36.28 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

0.0
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.25
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.72
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.3
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.29
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.51

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.1
Solubility 1.66 mg/ml ; 0.00798 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.61
Solubility 5.1 mg/ml ; 0.0245 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.4
Solubility 0.823 mg/ml ; 0.00395 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 Yes
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.68 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 3.02

Application In Synthesis of [ 847818-74-0 ]

* 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 [ 847818-74-0 ]
  • Downstream synthetic route of [ 847818-74-0 ]

[ 847818-74-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 847818-74-0 ]
  • [ 942070-88-4 ]
References: [1] Chemistry - A European Journal, 2015, vol. 21, # 34, p. 11976 - 11979.
  • 2
  • [ 847818-74-0 ]
  • [ 1258861-20-9 ]
YieldReaction ConditionsOperation in experiment
92% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In ethanol; water; toluene at 74℃; for 12 h; Inert atmosphere A solution of 10 (0.20 g, 0.43 mmol, 1.0 equiv.) in a mixture of toluene(18 mL), ethanol (6 mL) and H2O (6 mL) was treated with Na2CO3(0.09 g, 0.86 mmol, 2.0 equiv.) and 1-methyl-1H-pyrazole-5-boronicacid pinacol ester (0.10 g, 0.47 mmol, 1.1 equiv.) and the mixture waspurged with nitrogen for 20 min. Pd(PPh3)4 (60 mg) was added andthe mixture was stirred at 74 °C for 12 h. After monitoring by TLC,the reaction mixture was cooled to room temperature and diluted withDCM. The organic portion was washed with sat. sodium chloridesolution, and dried over anhydrous Na2SO4 and concentrated underreduced pressure. The resulting residue was purified by flash silica gelchromatography (dichloromethane/MeOH, 30:1) to provide Taladegibas a yellow foam. Yield 0.20 g, 92percent; m.p. 95 °C; 1H NMR (300 MHz,CDCl3) δ 8.09 (dd, J = 7.6, 7.7 Hz, 2H), 7.90–7.80 (m, 2H), 7.65 (d,J = 1.8 Hz, 1H), 7.47–7.28 (m, 3H), 6.59 (d, J = 1.8 Hz, 1H), 4.97–4.89(m, 1H), 4.21–4.08 (m, 2H), 4.05 (s, 3H), 3.44–3.35 (m, 2H), 2.76 (s,3H), 2.35–2.11(m, 2H), 2.04–1.88 (m, 2H); 13C NMR (75 MHz, CDCl3)δ 168.0, 163.8, 159.9, 147.4, 138.2, 136.7, 132.0, 131.9, 131.5, 129.4,129.0, 128.0, 126.3, 124.6, 121.4, 119.5, 114.5, 109.1, 56.9, 51.4, 38.3,31.8, 29.7, 28.4; MS calcd for C26H24F4N6O [M + H]+: 513.2026; found:513.2018.
92% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In ethanol; water; toluene at 74℃; for 12 h; Inert atmosphere Compound 10 (0.2 g, 0.429 mmol, 1 eq.) Was dissolved in a mixed solution of 18 mL of toluene, 6 mL of ethanol and 6 mL of water,To the solution were added 0.091 g (0.858 mmol, 2 eq.) Of sodium carbonate and 0.098 g (0.472 mmol, 1.1 eq.) Of 1 -methyl- lH-pyrazole-5-boronic acid pinacol ester (CAS No. 847818- 74-0),After degassing with nitrogen for 20 min, 60 mg of tetrakis (triphenylphosphine) palladium was added, and the mixture was degassed with nitrogen for 10 min. After the reaction was stirred uniformly, the reaction was refluxed at 74 ° C. for 12 h.After the reaction was completed, the mixture was cooled to room temperature, diluted with dichloromethane, washed three times with brine, dried over anhydrous sodium sulfate and concentrated under reduced pressure to give the crude product.Purification by column chromatography (eluent dichloromethane / methanol, 30: 1 by volume) gave LY-2940680 (0.202 g, 92percent yield) as a pale yellow foam.
References: [1] Journal of Chemical Research, 2017, vol. 41, # 2, p. 112 - 115.
[2] Patent: CN106279114, 2017, A, . Location in patent: Paragraph 0037; 0061; 0062.
 

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