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Chemical Structure| 1056039-83-8 Chemical Structure| 1056039-83-8

Structure of 1056039-83-8

Chemical Structure| 1056039-83-8

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Product Details of [ 1056039-83-8 ]

CAS No. :1056039-83-8
Formula : C13H18BN5O2
M.W : 287.13
SMILES Code : CC1(C)C(C)(C)OB(C2=CN=C(C3=NN(C)N=N3)C=C2)O1
MDL No. :MFCD18382903
InChI Key :VOEFRGFXMMXFGK-UHFFFAOYSA-N
Pubchem ID :42631247

Safety of [ 1056039-83-8 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302-H228
Precautionary Statements:P501-P270-P240-P210-P241-P264-P280-P370+P378-P301+P312+P330
Class:4.1
UN#:1325
Packing Group:Ⅲ

Computational Chemistry of [ 1056039-83-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 21
Num. arom. heavy atoms 11
Fraction Csp3 0.54
Num. rotatable bonds 2
Num. H-bond acceptors 6.0
Num. H-bond donors 0.0
Molar Refractivity 78.79
TPSA ?

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

74.95 ?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

1.73
Log Po/w (WLOGP)?

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

0.57
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.

0.74
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

0.24
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.66

Water Solubility

Log S (ESOL):?

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

-2.97
Solubility 0.311 mg/ml ; 0.00108 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.

-2.92
Solubility 0.345 mg/ml ; 0.0012 mol/l
Class?

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

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

-3.79
Solubility 0.0465 mg/ml ; 0.000162 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

 No
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.

-6.82 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<0.0
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)

 3.37

Application In Synthesis of [ 1056039-83-8 ]

* 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 [ 1056039-83-8 ]
  • Downstream synthetic route of [ 1056039-83-8 ]

[ 1056039-83-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1056039-83-8 ]
  • [ 444335-16-4 ]
  • [ 856866-72-3 ]
YieldReaction ConditionsOperation in experiment
84% With palladium diacetate; potassium carbonate; triphenylphosphine In 1,4-dioxane at 20℃; Reflux; Inert atmosphere Under stirring, 1,4-dioxane (400 ml), 5-bromo-2-(2-methyl-2H-tetrazol-5-yl)pyridine (20.0 g, 83.3 mmol, 1.0 equiv), bis(pinacolato)diboron (25.3 g, 100 mmol, 1.2 equivalents), potassium acetate (20.4 g, 208 mmol, 2.5 eq) and bis(triphenylphosphine)palladium dichloride (1.17 g, 1.4 mmol, 0.015 eq) was added in sequence to the reaction vessel. The solution was warmed to reflux under nitrogen and TLC followed 5-bromo-2-(2-methyl-2H-tetrazol-5-yl)pyridine for complete reaction. After the reaction is completed, it is cooled to below 20 °C. (5R)-3-(4-bromo-3-fluorophenyl)-5-hydroxymethyl oxazolidin-2-one (21.7 g, 75.0 mmol, 0.9 eq.), potassium carbonate (34.5 g, 250 mmol, 3.0 equiv), palladium acetate (0.14 g, 0.62 mmol, 0.0075 equiv) and triphenylphosphine (0.65 g, 2.5 mmol, 0.03 equiv) was added in sequence to the reaction vessel and nitrogen protected. Warming to reflux, TLC tracks 2-(2-methyl-2H-tetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3-dioxoboran-2-yl)pyridine until reaction is complete. After the reaction was completed, it was cooled to room temperature and stirred for 16 hours. It was filtered under reduced pressure and the cake was rinsed with water (200 ml) and methanol (200 ml). The filter cake was collected and air dried at 80° C. to give 25.8 g (compound I) as an off-white powder in a yield of 84percent.
78% With tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate; tricyclohexylphosphine In 1,4-dioxane; water for 4 h; Inert atmosphere; Reflux At room temperature, 1.0 g of the compound of formula I, 1.2 g of the compound of formula II, 0.8 g of potassium carbonate, 60 mgTricyclohexylphosphine and 72 mg of tris (dibenzylideneacetone) dipalladium (Pd2 (dba) 3) catalyst were added followed by 4 mL of water and 15 mL1,4-dioxane, after a vacuum and nitrogen replacement after heating to reflux, insulation in the reflux state SUZUKI coupling anti-When the SUZUKI coupling reaction was complete (about 4 hours), the reaction was terminated, and the reaction solution was filtered while hot with diatomaceous earth so that the collectedCrystallization of the filtrate naturally cool, l. 0g obtained tidiazolamide crystals (off-white solid), HPLC purity of 99.5percent, the molar yield of 78percent.
63.7% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In water; toluene for 12 h; Reflux; Inert atmosphere In 3000 ml of the four port in the round-bottom flask, is provided with the mechanical stirring, reflux condensation tube, thermometer, under the protection of argon is added to the round-bottom flask 1500 ml toluene, 100g (5R) - 3 - (4-bromo-3-fluoro-phenyl) - 5-hydroxy methyl oxazolidine-2-one, 105g2 - (2-methyl -2H-tetrazol-5-yl) pyridine-5-boronic acid frequency ester, 28g two chlorine pairs (triphenyl phosphine) palladium, opening stirring to the solid dissolved, add prepared 140g the potassium carbonate solution dissolving a small amount of water, heating to reflux, the reaction stirred 12 hours, cooling to room temperature. Filtering, the filter cake is washed with water after washing with ethanol mixed solution of methanol used for washing. The filter cake vacuum 45 °C drying 48 hours, shall be 81.3g product. Yield: 63.7percent.
References: [1] Patent: CN107382995, 2017, A, . Location in patent: Paragraph 0007; 0014; 0015; 0016; 0117; 0018; 0019-0022.
[2] Patent: CN106146485, 2016, A, . Location in patent: Paragraph 0040; 0041; 0042.
[3] Patent: CN105418681, 2016, A, . Location in patent: Paragraph 0048; 0049.
[4] RSC Advances, 2016, vol. 6, # 63, p. 58088 - 58098.
  • 2
  • [ 487041-08-7 ]
  • [ 1056039-83-8 ]
  • [ 856866-72-3 ]
YieldReaction ConditionsOperation in experiment
77.6% With palladium diacetate; potassium carbonate In water; N,N-dimethyl-formamide at 90℃; for 6 h; Sealed tube; Inert atmosphere; Green chemistry To a solution of 5 (1.03 g, 3.06 mmol) and potassium carbonate (1.27 g, 9.18 mmol) in degassed N,N-dimethylformamide (DMF) (5 mL) and H2O (5 mL) was added 12 (1.05 g, 3.67 mmol) followed by palladium acetate (0.07 g, 0.31 mmol) and the reaction mixture was heated at 90 °C for 6 h in a sealed tube under argon. The reaction mixture was cooled to room temperature, poured into the ice water. The crude solid was filtered and purified by column chromatography (2 percent CH3OH in CH2Cl2) to obtain the title compound (0.88 g, 77.6 percent). ee>99percent. mp: 199–201 °C. [α]D20= ?46 (c=0.5, DMSO). The 1H-NMR and 13C-NMR spectra were in accordance with the literature data.8) 1H-NMR (400 MHz, DMSO-d6) δ: 8.93 (s, 1H), 8.19–8.23 (m, 2H), 7.68–7.76 (m, 2H), 7.51–7.53 (m, 1H), 5.24 (t, 1H J=5.6 Hz), 4.75–4.76 (m, 1H), 4.47 (s, 3H), 4.15 (t, 1H, J=8.6 Hz), 3.90–3.92 (m, 1H), 3.69–3.72 (m, 1H), 3.60–3.63 (m, 1H). 13C-NMR (100 MHz, DMSO-d6) δ: 163.9, 159.3 (J=244 Hz), 154.3, 149.4, 145.1, 140.5, 137.2, 131.6, 130.9, 122.1, 118.6 (J=13 Hz), 114.0, 105.4 (J=28 Hz), 73.5, 61.6, 46.0. ESI-HRMS m/z: Calcd for C17H16FN6O3 (M+H)+: 371.1262. Found: 371.1254.
References: [1] Chemical and Pharmaceutical Bulletin, 2015, vol. 63, # 2, p. 143 - 146.
 

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