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Chemical Structure| 479719-88-5 Chemical Structure| 479719-88-5
Chemical Structure| 479719-88-5

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CAS No.: 479719-88-5

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4.5 *For Research Use Only !

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Product Details of [ 479719-88-5 ]

CAS No. :479719-88-5
Formula : C14H17BO2S2
M.W : 292.22
SMILES Code : CC1(C)OB(OC1(C)C)C1=CC=C(S1)C1=CC=CS1
MDL No. :MFCD04039974
InChI Key :HPOQARMSOPOZMW-UHFFFAOYSA-N
Pubchem ID :3592790

Safety of [ 479719-88-5 ]

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

Calculated chemistry of [ 479719-88-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 19
Num. arom. heavy atoms 10
Fraction Csp3 0.43
Num. rotatable bonds 2
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 84.11
TPSA ?

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

74.94 ?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

4.0
Log Po/w (WLOGP)?

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

3.78
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.

2.1
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

4.73
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.92

Water Solubility

Log S (ESOL):?

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

-4.43
Solubility 0.0109 mg/ml ; 0.0000372 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.

-5.28
Solubility 0.00155 mg/ml ; 0.0000053 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

-5.04
Solubility 0.00264 mg/ml ; 0.00000904 mol/l
Class?

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

Moderately 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

 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

 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

 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

 Yes
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.

-5.24 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)

 3.56

Application In Synthesis of [ 479719-88-5 ]

* 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 [ 479719-88-5 ]

[ 479719-88-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 174508-31-7 ]
  • [ 479719-88-5 ]
  • [ 863684-16-6 ]
  • 2
  • [ 1000623-95-9 ]
  • [ 479719-88-5 ]
  • 3-(5-(2,2'-bithiophen-5-yl)thiophen-2-yl)-6-(5-bromothiophen-2-yl)-2,5-di(2-ethylhexyl)pyrrolo[3,4-c]pyrrolo-1,4-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With tetrakis(triphenylphosphine) palladium(0); Aliquat 336; potassium carbonate; In toluene; at 120℃; for 15h; Compound 4 (2.85 mmol, 1.95 g) and compound 5 (2.04 mmol, 597 mg) in anhydroustoluene to dissolve that solution to K2CO3 (8.16 mmol, 1.13 g) and aliquat336 (0.15mmol%, trioctylmethylammonium chloride, Aldrich) was added was . To the reactionsolution was added Pd (PPh3) 4 (8 mol%) and refluxed at 120 C 15 hours. After thereaction, only the organic layer extracted with water and dichloromethane to thereaction solution and collecting the finished dried over magnesium sulphate andconcentrated. flash column chromatography (chloroform / hexane (2: 5)) separating thedesired compound by using a phosphorus compound to give a purple solid 6 of 700mg(yield 45%).
36% With sodium carbonate; In toluene; at 90℃; for 24h;Inert atmosphere; 3,4-c] pyrrolo-1,4-dione 4.02 g (5.89 mmol) of 2,2 ', 3,6-bis (5-bromothienyl)-bithiophene-5-boronic acid pinacol ester (1.12 g, 3.84 mmol) and 15 ml of 1 M sodium carbonate in 100 mlAnd placed in a flask already filled with toluene. After the oxygen in the reaction mixture solution was removed using an argon bubble,The reaction was carried out in an argon atmosphere at 90 DEG C for 24 hours.The reaction solution was filtered through silica,Precipitated in methanol and then filtered to obtain a solid.The solid was purified by column chromatography using hexane / chloroform 1: 1 ratio solvent as a mobile phase to give a dark blue solid. The solids were again added to 300 ml of methanol and stirred, sonicated for 10 minutesAfter filtration, the solid was dried in a vacuum oven at 50 & lt; 0 & gt; C for 24 hours to give 1.05 g (36%) of a dark blue solid.
  • 3
  • [ 1000623-95-9 ]
  • [ 479719-88-5 ]
  • [ 1143585-28-7 ]
YieldReaction ConditionsOperation in experiment
1.0042 g of the dibromo compound [1000623-95-9], 1.1079 g of the boronicacidester [479719-88-5], 0.0133 g of palladium(II)acetate and 0.0710 g of the phosphine ligand [672937-61-0] are dissolved under argon in 40 ml of degassed tetrahydrofurane in a reactor at reflux. Then 0.3700 g of LiOH monohydrate[1310-66-3] are added and the reaction mixture is refluxed for 20 hours. The reaction mixture is then poured on ice-water, filtered and washed with water. The dried filter cake is then purified by column chromatography over silica gel to give the compound of the formula A-1. 1H-NMR data (ppm, CDCl3): 8.95 2H d, 7.27 4H d, 7.21 4H dxd, 7.11 4H d, 7.04 4H d, 4.05 4H m, 1.95 2H m, 1.48-1.25 16H m, 0.95 6H t, 0.92 6H t.
 

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