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Chemical Structure| 61326-44-1 Chemical Structure| 61326-44-1
Chemical Structure| 61326-44-1

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CAS No.: 61326-44-1

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Product Details of [ 61326-44-1 ]

CAS No. :61326-44-1
Formula : C26H16Br4
M.W : 648.02
SMILES Code : BrC1=CC=C(C(C2=CC=C(Br)C=C2)=C(C3=CC=C(Br)C=C3)C4=CC=C(Br)C=C4)C=C1
MDL No. :MFCD00667761
InChI Key :BIRLDGKMJJEZRI-UHFFFAOYSA-N
Pubchem ID :11828419

Safety of [ 61326-44-1 ]

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

Calculated chemistry of [ 61326-44-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 30
Num. arom. heavy atoms 24
Fraction Csp3 0.0
Num. rotatable bonds 4
Num. H-bond acceptors 0.0
Num. H-bond donors 0.0
Molar Refractivity 141.59
TPSA ?

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

0.0 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

5.37
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

10.73
Log Po/w (WLOGP)?

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

9.74
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.

8.85
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

9.34
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

8.81

Water Solubility

Log S (ESOL):?

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

-10.95
Solubility 0.0000000073 mg/ml ; 0.0 mol/l
Class?

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

Insoluble
Log S (Ali)?

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

-10.69
Solubility 0.0000000134 mg/ml ; 0.0 mol/l
Class?

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

Insoluble
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

-13.08
Solubility 0.0000000001 mg/ml ; 0.0 mol/l
Class?

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

Insoluble

Pharmacokinetics

GI absorption?

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

 Low
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.

-2.63 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

 2.0
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

 1.0
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

 3.0
Bioavailability Score?

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

0.17

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)

 2.8

Application In Synthesis of [ 61326-44-1 ]

* 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 [ 61326-44-1 ]

[ 61326-44-1 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 61326-44-1 ]
  • [ 79802-71-4 ]
  • 2
  • [ 773837-37-9 ]
  • [ 61326-44-1 ]
  • [ 79802-71-4 ]
  • 3
  • [ 61326-44-1 ]
  • copper(l) cyanide [ No CAS ]
  • [ 79802-71-4 ]
YieldReaction ConditionsOperation in experiment
3.1 g In N,N-dimethyl-formamide; for 60h;Reflux; Inert atmosphere; TPE-4Br (6.67 g) , CuCN (5.0 g, 56 mmol) , and DMF (50 mL) were added into a two-necked round bottom flask. The mixture was heated at reflux for 60 hours under nitrogen conditions and then suspended into 300 mL of water. After ethylenediamine (10 mL) was added, the resulting mixture was stirred at 100 for 1 hour and was then filtered. The precipitated solid was extracted with dichloromethane (3 × 150 mL) and the combined organic phase was dried with anhydrous magnesium sulfate. After filtration and solvent evaporation, the residue was repeatedly purified by silica gel column chromatography with hexane and dichloromethane (v/v, 1/1) as eluent to give TPE-4CN 3.1 g in 70%yield as a white solid.1H NMR (CDCl3, 500 MHz) : δ (ppm) 7.48 (t, J = 5.0 Hz, 8H) and 7.08 (t, J = 5.0 Hz, 8H) . HRMS (MALDI-TOF) , m/z calcd. for C30H16N4: 432.1375; found 432.1379.
  • 4
  • [ 1150632-93-1 ]
  • [ 61326-44-1 ]
  • 1,1,2,2-tetrakis{4-[6-(dimethoxymethyl)pyridin-3-yl]phenyl}ethene [ No CAS ]
  • 5
  • [ 1009033-87-7 ]
  • [ 61326-44-1 ]
  • 1,1,2,2-tetrakis(4'-(pyridin-4-yl)-[1,1'-biphenyl]-4-yl)ethene [ No CAS ]
  • 6
  • potassium hexacyanoferrate(II) trihydrate [ No CAS ]
  • [ 61326-44-1 ]
  • [ 79802-71-4 ]
 

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