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Chemical Structure| 473927-64-9 Chemical Structure| 473927-64-9

Structure of 473927-64-9

Chemical Structure| 473927-64-9

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Product Details of [ 473927-64-9 ]

CAS No. :473927-64-9
Formula : C22H20IN3O4
M.W : 517.32
SMILES Code : CCOC(=O)C1=NN(C2=C1CCN(C2=O)C1=CC=C(I)C=C1)C1=CC=C(OC)C=C1
MDL No. :MFCD19442850
InChI Key :DOONVRNBSUAOKN-UHFFFAOYSA-N
Pubchem ID :22240493

Safety of [ 473927-64-9 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P280-P305+P351+P338

Computational Chemistry of [ 473927-64-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 30
Num. arom. heavy atoms 17
Fraction Csp3 0.23
Num. rotatable bonds 6
Num. H-bond acceptors 5.0
Num. H-bond donors 0.0
Molar Refractivity 123.76
TPSA ?

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

73.66 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

3.7
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

4.45
Log Po/w (WLOGP)?

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

3.48
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.

3.46
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

3.86
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.79

Water Solubility

Log S (ESOL):?

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

-5.87
Solubility 0.000691 mg/ml ; 0.00000134 mol/l
Class?

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

Moderately soluble
Log S (Ali)?

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

-5.72
Solubility 0.000995 mg/ml ; 0.00000192 mol/l
Class?

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

Moderately 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

-6.86
Solubility 0.0000714 mg/ml ; 0.000000138 mol/l
Class?

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

Poorly 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

 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

 Yes
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

 Yes
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

 Yes
Log Kp (skin permeation)?

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

-6.3 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

 1.0
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<2.0
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)

 3.38

Application In Synthesis of [ 473927-64-9 ]

* 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 [ 473927-64-9 ]

[ 473927-64-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1415831-80-9 ]
  • [ 27143-07-3 ]
  • [ 473927-64-9 ]
YieldReaction ConditionsOperation in experiment
63% Example 4. Synthesis of a compound of formula (II): l-(4- methoxyphenyl)-6-(4-iodophenyl)-7-oxo-4,5,6,7-tetrahydro-l//- pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl esterIII IV IICompound (IV) (0.82 g, 3.19 mmol) is dissolved in 5 ml of AcOEt in a ml 3-necked flask equipped with coolant, thermometer and magnetic stirrer, in nitrogen atmosphere, and cooled to 0° with an ice bath. Compound (III) (1.02 g, 2.63 mmol) and triethylamine (0.89 ml, 6.40 mmol) are added. When the additions have been completed, the reaction is heated to reflux temperature for 3h, after which another portion of compound (IV) (350 mg) and triethylamine (0.25 ml) are added. When compound (III) has completely disappeared, the end-of-reaction mixture is cooled to 0°C, treated with a solution of HC1 (1.80 g of 37percent HC1 in 3.20 g of H2O) and maintained under stirring at room temperature overnight. A solid precipitates, which is filtered through a Buchner funnel and washed with 5 ml of a 1 : 1 solution of AcOEt and isopropanol. The compound of formula (II) is obtained as a solid (0.85 g, yield 63percent).1H NMR (300 MHz, CDC13): 67.67 (2H, dd, J0=8.7 Hz, Ar-H), 7.46 (2H, dd, Jo=9.0 Hz, Ar-H), 7.06 (2H, dd, Jo=9.0 Hz, Ar-H), 6.90 (2H, dd, Jo=9.0 Hz, Ar-H), 4.45 (2H, q, J=7.2 Hz, 4.09 (2H, t, J=6.6 Hz, CH2(3/4N), 3.81 (3H, s, Ar-OCH3), 3.32 (2H, t, J=6.6 Hz, (3/4CH2N), 1.43 (3H, t, J=7.3 Hz, COOCH2CH3).
  • 2
  • [ 473927-69-4 ]
  • [ 27143-07-3 ]
  • [ 473927-64-9 ]
YieldReaction ConditionsOperation in experiment
75% With triethylamine; In ethyl acetate; at 0℃; for 2h;Inert atmosphere; Cooling with ice; Reflux; The preparation was carried out in an inert atmosphere (argon). 2-Chloro-2-[2-(4- methoxyphenyl)hydrazono] acetic acid ethyl ester (14.1 g; 0.055 mol) was dissolved in 140 ml of ethyl acetate. The solution was cooled to 0-5°C in an iced water bath. The solution being stirred, 1-(4-iodophenyl)-3-morpholin-4-yl-5,6-dihydro-1H-pyridin-2-one (21.1 g; 0.055 mol) was added in portions. After stirring up, triethylamine (11.1 g; 0.110 mol) was added dropwise to the reaction mixture at 0-5 °C. The cooling of the reaction mixture was interrupted and the temperature was left to rise to the room level. Then, heating was started up to reflux. The reflux temperature of the reaction mixture was maintained for ca. 120 min. Completion of the reaction was monitored by means of HPLC. The reaction mixture was cooled to 0-5°C again and concentrated hydrochloric acid (27.5 ml; 0.275 mol) diluted with distilled water in the 1 :1 ratio was slowly added dropwise. Being cooled, the reaction mixture was stirred for ca. 1 h. Then, another 55 ml of water was added and the resulting suspension was stirred for another 2 h while being cooled. The separated product was isolated by filtration and dried in vacuo at 50°C for 24 h. The product III was obtained in the yield of 21.3 g; i.e. 75 percent and HPLC quality of 95 percent.
30.4% Step-2: Ethyl 6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1H- pyrazolo [3,4-cJ pyridine-3-carboxylate 1 -(4-Iodophenyl)-3 -morpholine-5,6-dihydro-2H-pyridin-2-one (100 g, obtained in step-i), <strong>[27143-07-3]ethyl 2-chloro-2-(2-(4-methoxyphenyl)hydrazono)acetate</strong> (100 g) and triethylamine (131.6g) were added to toluene (1000 ml) at room temperature. The resulting mixture was heated to reflux and then stirred for 2 hours at reflux. The reaction mass was cooled to room temperature, followed by filtration and then washing with toluene (50 ml x 2). The resulting toluene layer was washed with water (200 ml x 2), followed by distillation of toluene layer under vacuum at 90°C to obtain a residue (164 g). 4N Hydrochloric acid (79.2g) and dichloromethane (315 ml) were added to the resulting residue and then stirred for 2 hours at room temperature. The reaction mass was washed with 2percent sodium bicarbonate solution (200 ml), followed by washing with water (200 ml) and then adjusting the pH to 6. The resulting dichioromethane layer was treated with carbon (10 g), followed by distillation under vacuum at 55°C to obtain a residue (175 g). Acetone (200 ml) was addedto the resulting residue and then stirred for 30 minutes at room temperature. The resulting mass was cooled to 0-5°C for 30 minutes and then stirred for 30 minutes. The separated solid was filtered, washed with chilled acetone (70 ml) and then dried the material at 65°C for 3 hours to produce 102 g of ethyl 6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7- tetrahydro- 1 H-pyrazolo[3 ,4-c]pyridine-3 -carboxylate (Purity by HPLC: 99percent; overall yield:30.4percent).
  • 3
  • 3-chloro-5,6-dihydro-1-(4-iodophenyl)-piperidin-2-one [ No CAS ]
  • [ 27143-07-3 ]
  • [ 473927-64-9 ]
YieldReaction ConditionsOperation in experiment
109 g With triethylamine; In toluene; for 2h;Reflux; Example 6Preparation of ethyl 6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro- 1H-pyrazolo[3,4-cJ pyridine-3-carboxylate3-Chloro-5,6-dihydro-1-(4-iodophenyl)-piperidin-2-one (100 g, obtained in example 4), ethyl 2-chloro-2-(2.-(4-methoxyphenyl)hydrazono)acetate (115 g, obtained in example 5)and triethylamine (151.5 g) were added to toluene (1000 ml) at room temperature and the mixture was heated to reflux. The resulting mass was stirred for 2 hours at reflux, followed by filtration and then washing with toluene (200 ml). The resulting toluene layer was washed with water (200 ml x 2) and then subjected to carbon treatment. The resulting organic layer was distilled under vacuum to obtain a residue. Acetone (150 ml) was addedto the resulting residue and then stirred for 30 minutes at room temperature. The reaction mass was then cooled to 0-5°C, followed by stirring the mass for 30 minutes at the same temperature. The separated solid was filtered, washed with acetone (30 ml) and then dried the material at 65°C for 3 hours to produce 109 g of ethyl 6-(4-iodophenyl)-1-(4- methoxyphenyl)-7-oxo-4,5 ,6,7-tetrahydro- 1 H-pyrazolo[3 ,4-c}pyridine-3 -carboxylate(Purity by HPLC: 99percent; melting range: 171.2°C to 173°C).
 

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