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Chemical Structure| 494747-09-0 Chemical Structure| 494747-09-0

Structure of 494747-09-0

Chemical Structure| 494747-09-0

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CAS No.: 494747-09-0

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Product Details of [ 494747-09-0 ]

CAS No. :494747-09-0
Formula : C7H5BrN2O
M.W : 213.03
SMILES Code : BrC1=CN=C2C(=C1)OC(=N2)C
MDL No. :MFCD11110207
InChI Key :WMFQSNQAZSEQQE-UHFFFAOYSA-N
Pubchem ID :52987774

Safety of [ 494747-09-0 ]

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

Computational Chemistry of [ 494747-09-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 9
Fraction Csp3 0.14
Num. rotatable bonds 0
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 44.47
TPSA ?

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

38.92 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.06
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

2.12
Log Po/w (WLOGP)?

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

2.29
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.

1.27
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

2.53
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.05

Water Solubility

Log S (ESOL):?

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

-3.1
Solubility 0.168 mg/ml ; 0.000791 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.

-2.57
Solubility 0.575 mg/ml ; 0.0027 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 0.0347 mg/ml ; 0.000163 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

 No
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

 Yes
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.

-6.09 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

0.0 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)

 2.38

Application In Synthesis of [ 494747-09-0 ]

* 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.

  • Downstream synthetic route of [ 494747-09-0 ]

[ 494747-09-0 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 934758-27-7 ]
  • [ 78-39-7 ]
  • [ 494747-09-0 ]
YieldReaction ConditionsOperation in experiment
With toluene-4-sulfonic acid; at 130.0℃; for 1.0h; Example A1; 6-Bromo-2-methyl-oxazolo[4,5-b]pyridine; A solution of 20 g (106 mmol) 2-amino-6-bromo-3-hydroxy-pyridine and 0.05 g p-toluenesulfonic acid monohydrate in 22 ml triethyl orthoacetate is stirred at 13O0C for 1 h. After cooling to room temperature the reaction solution is diluted with ethyl acetate (150 ml) and extracted with water (3 x 150 ml). The combined organic phases are dried over MgSO4, filtered and concentrated in vacuo. Subsequent purification by crystallization from ethanol affords the title compound (19 g) as yellow-orange crystals. The mass spectrum shows the molecular peak MH+ at 213.2 and 215.2 Da.
  • 2
  • [ 16744-81-3 ]
  • [ 494747-09-0 ]
  • [ 934758-28-8 ]
YieldReaction ConditionsOperation in experiment
With potassium tert-butylate; In tetrahydrofuran; tert-butyl alcohol; at -50.0℃; for 1.0h; Example A2; 6-Bromo-2-[2-(4-methoxy-pyridin-2-yl)-vinyl]-oxazolo[4,5-b]pyridine; A stirred solution of 1.46 g (10.6 mmol) 4-methoxy-pyridine-2-aldehyde and 6.0 g (28.3 mmol) 6- bromo-2-methyl-oxazolo[4,5-b]pyridine (starting compound A1 ) in 2.8 ml tert-butanol and 11 ml absolute tetrahydrofuran is cooled to -5O0C. A solution of 1.55 g K-tert-butylate in 10 ml absolute tetrahydrofuran is slowly added to the reaction solution under stirring. After further stirring for 1 h, the reaction mixture is warmed to room temperature. For workup, the mixture is poured into a saturated aqueous NaHCO3 solution and then extracted three times with ethyl acetate. The combined organic phases are dried over MgSO4, filtered and concentrated in vacuo. Subsequent purification by silica gel chromatography [petrol ether/ethyl acetate (1/1 parts by volume)] affords the title compound (1.0 g) as yellow crystals of m.p. 159.80C.
  • 3
  • [ 494747-09-0 ]
  • tert-butyl 6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate [ No CAS ]
  • 6-(6-fluoro-1H-indol-3-yl)-2-methyloxazolo[4,5-b]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
2% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; at 75.0℃; for 12.0h;Inert atmosphere; General procedure: Example 74 6-(6-fluoro-1H-indol-3-yl)-2-methyloxazolo[4,5-b]pyridine A mixture of <strong>[494747-09-0]6-bromo-2-methyl-oxazolo[4,5-b]pyridine</strong> (700 mg; 3.29 mmol; prepared as described in WO2007045622), tert-butyl 6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate (892 mg; 2.47 mmol), Pd(PPh3)4 (288 mg; 0.25 mmol) and Na2CO3 (913 mg; 8.61 mmol) in DME (10 mL) and water (1 mL) was stirred at 75 C. for 12 hours under nitrogen. The reaction mixture was concentrated, redissolved in EtOAc, filtered through a short plug of silica, concentrated, and purified by preparative HPLC to afford 12.6 mg (2%) of the title compound as a white solid. LC-MS: m/z 268.0 [M+H]+. 1H NMR (400 MHz, DMSO-d6) delta [ppm]: 11.60 (br s, 1H), 8.79 (d, J=2.0 Hz, 1H), 8.34 (d, J=2.0 Hz, 1H), 7.90 (dd, J=8.8, 5.5 Hz, 1H), 7.87 (d, J=2.4 Hz, 1H), 7.27 (dd, J=9.9, 2.4 Hz, 1H), 6.98 (ddd, J=9.7, 8.8, 2.4 Hz, 1H), 2.69 (s, 3H).
  • 4
  • [ 494747-09-0 ]
  • [ 4248-19-5 ]
  • tert-butyl N-(2-methyloxazolo[4,5-b]pyridin-6-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
23% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In toluene; at 120.0℃; for 16.0h;Inert atmosphere; tert-butyl N-(2-methyloxazolo[4,5-b]pyridin-6-yl)carbamalze: a flame-dried Schlenk tube was loaded withPd2(dba)3 (77 mg, 0.084 mmol) and (5-diphenylphosphanyl-9,9-dimethyl-xanthen-4-yl)-diphenyl-phosphane (122 mg, 0.21mmol) . The vial was purged with nitrogen and toluene (26 mL)was added. The solution was allowed to stir for 15 mm atrt. Following the order, tert-butyl carbamate (295 mg, 0.2.52mmol), C52C03 (1.36 g, 4.00 mmol) and <strong>[494747-09-0]6-bromo-2-methyl-oxazolo[4,5-b]pyridine</strong> (450 mg, 2.10 mmol) were added andthe mixture was degassed (vacuum/nitrogen 5-6 times) and putin the pre-heated bath. The resulting solution was stirred16 h at 120 C, filtered over a short pad of Celite usingAcOEt, and concentrated. The compound was obtained afterpurification by flash-column chromatography (alumina pH =7),eluting a gradient of 100% DCM to 10% of a solution of EtOH20% in DCM, as a yellow solid in 23% yield. ?H NNR (400 MHz,DMSO-d6) 6 9.79 (s, 1H), 8.40 (d, J = 2.3 Hz, 1H), 8.24 (5,
23% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In toluene; at 120.0℃; for 16.0h; A flame- dried Schlenk tube was loaded with Pd2(dba)3 (0.077 g, 0.084 mmol) and (5-diphenylphosphanyl-9,9-dimethyl-xanthen-4-yl)- diphenyl-phosphane (0.122 g, 0.21 mmol). The vial was purged with nitrogen and toluene (26 mL) was added. The solution was allowed to stir for 15 min at room temperature. Following the order, tert-butyl carbamate (0.295 g, 2.52 mmol), Cs2CO3 (1.36 g, 4.00 mmol) and 6-bromo-2-methyl-oxazolo[4,5- b]pyridine (0.45 g, 2.10 mmol) were added and the mixture was degassed (vacuum/nitrogen 5-6 times) and put in the pre- heated bath. The resulting solution was stirred 16 h at 120C, filtered over a short pad of Celite using AcOEt, and concentrated. The compound was obtained after purification by flash-column chromatography on neutral alumina gel (pH =7), eluting with a gradient of 100% DCM to 10% of a solution of EtOH 20% in DCM, as a yellow solid in 23% yield. 1H NMR (400 MHz, DMSO-d6) delta 9.79 (s, 1H), 8.40 (d, J = 2.3 Hz, 1H), 8.24 (s, 1H), 2.63 (s, 3H), 1.49 (s, 9H).
  • 5
  • [ 494747-09-0 ]
  • 2-methyloxazolo[4,5-b]pyridin-6-amine [ No CAS ]
  • 6
  • [ 494747-09-0 ]
  • 4-(6-aminopyridin-3-yl)-N,N-dimethylbenzamide [ No CAS ]
  • N,N-dimethyl-4-(6-((2-methyloxazolo[4,5-b]pyridin-6-yl)amino)pyridin-3-yl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
4% With [(2-di-cyclohexylphosphino-3,6-dimethoxy-2?,4?,6?-triisopropyl-1,1?-biphenyl)-2-(2?-amino-1,1?-biphenyl)]palladium(II) methanesulfonate; caesium carbonate; In 1,4-dioxane; at 100.0℃; for 48.0h; Example 61: N,N-dimethyl-4-(6-((2-methyloxazolo[4,5-b]pyridin-6-yl)amino)pyridin-3- yl)benzamide . [0550] The title compound was prepared as described in Example 59, starting from 4-(6- amino-3-pyridyl)-N,N-dimethyl-benzamide and 6-bromo-2-methyl-oxazolo [4,5 -b] pyridine, replacing /BuOH for 1,4-Dioxane and stirring at 100 C for 2 days, to give the product as a solid (16 mg, 4%). NMR (500 MHz, DMSO-rie) d ppm 2.65 (s, 3 H), 2.97 - 3.02 (m, 6 H), 6.97 - 7.03 (m, 1H), 7.49 (s, 1H), 7.51 (s, 1H), 7.73 (s, 1H), 7.75 (s, 1H), 8.00 - 8.05 (m, 1H), 8.54 (s, 1H), 8.60 - 8.62 (m, 1H), 8.82 (d, J= 2.52 Hz, 1H), 9.71 (s, 1H). MS ES+ m/z 374 [M+H]+.
 

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