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Chemical Structure| 246047-72-3 Chemical Structure| 246047-72-3

Structure of 246047-72-3

Chemical Structure| 246047-72-3

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Product Citations

Product Citations

Wadsworth, Ophelia Juanita ;

Abstract: To address the systemic toxicity attributable to doxorubicin (Dox) following targeted chemotherapy treatments for hepatocellular carcinoma, we explored drug-capture strategies using both DNA-functionalized substrates and synthetic polymeric materials. DNA-modified cotton substrates were prepared with and without using silane linkers and surprisingly, DNA-only modified substrates demonstrated comparable Dox capture efficacy to those functionalized with DNA and the control silane linker. DNA quantification revealed apparent increases in DNA concentration due to thermally induced denaturation during adsorption, suggesting the need for milder reaction conditions for future experiments. We also synthesized poly(methacrylic acid) (PMA) resins to electrostatically bind Dox at physiological pH. Comparative capture studies with uncharged PMA at low-pH conditions confirmed an 18-fold increase in Dox capture efficacy due to ionic interactions. Crosslink density and polymer flexibility also played pivotal roles, with more rigid materials demonstrating greater capture efficacy and more flexible materials exhibiting the opposite trend due to increased hydrophobicity. These results underscore the importance of tuning network rigidity and hydrophobicity in subsequent drug-capture material design. Finally, to explore alternatives to traditional antibiotics, we synthesized varied molecular weights of mannose-functionalized polynorbornenes and modified the polymer backbone with thiolated-mannose and thiolated-amine moieties. Our objective was to increase the antibacterial properties observed with unmodified glycopolymers by increasing glycan density to inhibit bacterial growth and separately, introducing cationic charges to disrupt bacterial membranes. Our approach used the oxo-norbornene derivative, a key procedural change as these materials are not widely explored for post-polymerization modification, particularly with biologically relevant molecules such as glycans and cationic compounds. While we observed partial functionalization of the polymer backbone at longer reaction times, we demonstrated that the backbone alkenes of these glycopolymers are amenable to thiol-ene chemistry. We also generated a set of materials with precise architecture that differed only in their pendant functionalities. Comprehensive biological assays will follow to assess the antimicrobial and hemolytic performances and determine the structure-activity relationships.

Keywords: Hepatocellular carcinoma ; Chemofilter ; TACE ; Doxorubicin ; Glycomaterials ; Postpolymerization Modification

Purchased from AmBeed: ;

Alternative Products

Product Details of [ 246047-72-3 ]

CAS No. :246047-72-3
Formula : C46H65Cl2N2PRu
M.W : 848.97
SMILES Code : Cl[Ru](=CC1=CC=CC=C1)(Cl)=C2N(C3=C(C)C=C(C)C=C3C)CCN2C4=C(C)C=C(C)C=C4C.P(C5CCCCC5)(C6CCCCC6)C7CCCCC7
MDL No. :MFCD03453237
InChI Key :FCDPQMAOJARMTG-UHFFFAOYSA-L
Pubchem ID :11147261

Safety of [ 246047-72-3 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H228
Precautionary Statements:P210-P240-P241-P280-P370+P378
Class:4.1
UN#:1325
Packing Group:

Computational Chemistry of [ 246047-72-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 52
Num. arom. heavy atoms 18
Fraction Csp3 0.57
Num. rotatable bonds 6
Num. H-bond acceptors 0.0
Num. H-bond donors 0.0
Molar Refractivity 241.72
TPSA ?

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

20.07 Ų

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

13.17
Log Po/w (WLOGP)?

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

12.97
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.

9.22
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

7.04
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

8.48

Water Solubility

Log S (ESOL):?

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

-13.26
Solubility 0.0 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.

-13.64
Solubility 0.0 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

-10.61
Solubility 0.0000000206 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.

-2.13 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

2.0
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)

6.58

Application In Synthesis of [ 246047-72-3 ]

* 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 [ 246047-72-3 ]

[ 246047-72-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 246047-72-3 ]
  • [ 2456-81-7 ]
  • (IMesH2)(C9H12N2)2(Cl)2Ru=CHP [ No CAS ]
YieldReaction ConditionsOperation in experiment
93% at 20 - 25℃; for 12h; Complex 1 (2.0 grams) was dissolved in toluene (10 mL), and 4-pyrrolidinopyridine (1.40 grams, 4 mol equivalents) was added. The reaction flask was purged with argon and the reaction mixture was stirred for approximately 12 hours at about 20° C. to about 25° C. during which time a color change from dark purple to light green was observed. The reaction mixture was transferred into 75 mL of cold (about 0° C.) pentane, and a light green solid precipitated. The precipitate was filtered, washed with 4.x.20 mL of cold pentane, and dried under vacuum to afford (IMesH2)(C9H12N2)2(Cl)2RuCHPh 7 as a light green powder (1.9 gram, 93percent yield). [00117] 1H NMR (300 MHz, CD2Cl2): delta19.05 (s, 1H, CHPh), 8.31 (d, 2H, pyridine CH, JHH=6.6 Hz), 7.63 (d, 2H, ortho CH, JHH=8.4 Hz), 7.49 (t, 1H, para CH, JHH=7.4 Hz), 7.33 (d, 2H, pyridine CH, JHH=6.9 Hz), 7.10 (t, 2H, meta CH, JHH=8.0 Hz), 7.03 (br. s, 2H, Mes CH), 6.78 (br. s, 2H, Mes CH), 6.36 (d, 2H, pyridine CH, JHH=6.3 Hz), 6.05 (d, 2H, pyridine CH, JHH=6.9 Hz), 4.08 (br. d, 4H, NCH2CH2N), 3.30 (m, 4H, pyrrolidine CH2), 3.19 (m, 4H, pyrrolidine CH2), 2.61-2.22 (multiple peaks, 18H, Mes CH3), 2.02 (m, 4H, pyrrolidine CH2), 1.94 (m, 4H, pyrrolidine CH2).
  • 2
  • [ 172222-30-9 ]
  • [ 173035-10-4 ]
  • [ 246047-72-3 ]
  • 3
  • [ 172222-30-9 ]
  • N,N'-dimesityl-4,5-dihydro-1H-imidazolium tetrafluoroborate [ No CAS ]
  • [ 246047-72-3 ]
  • 4
  • [ 172222-30-9 ]
  • 1,3-bis(2,4,6-trimethylphenyl)4,5-dihydroimidazolium [ No CAS ]
  • [ 246047-72-3 ]
 

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