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Chemical Structure| 2834-05-1 Chemical Structure| 2834-05-1

Structure of 11-Bromoundecanoic acid
CAS No.: 2834-05-1

Chemical Structure| 2834-05-1

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Product Citations

Product Citations

Cifone, Matthew T. ; He, YongLe ; Basu, Rajeswari ; Wang, Nan ; Davoodi, Shabnam ; Spagnuolo, Lauren A. , et al.

Abstract: The relationship between drug-target residence time and the post-antibiotic effect (PAE) provides insights into target vulnerability. To probe the vulnerability of bacterial acetyl-CoA carboxylase (ACC), a series of heterobivalent inhibitors were synthesized based on pyridopyrimidine 1 and moiramide B (3) which bind to the biotin carboxylase and carboxyltransferase ACC active sites, resp. The heterobivalent compound 17, which has a linker of 50 ?, was a tight binding inhibitor of Escherichia coli ACC (Kiapp 0.2 nM) and could be displaced from ACC by a combination of both 1 and 3 but not just by 1. In agreement with the prolonged occupancy of ACC resulting from forced proximity binding, the heterobivalent inhibitors produced a PAE in E. coli of 1-4 h in contrast to 1 and 3 in combination or alone, indicating that ACC is a vulnerable target and highlighting the utility of kinetic, time-dependent effects in the drug mechanism of action.

Purchased from AmBeed: ; ; 112-27-6 ; ; ; ; ; ; ; ; ; ;

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Product Details of [ 2834-05-1 ]

CAS No. :2834-05-1
Formula : C11H21BrO2
M.W : 265.19
SMILES Code : O=C(O)CCCCCCCCCCBr
MDL No. :MFCD00002732
InChI Key :IUDGNRWYNOEIKF-UHFFFAOYSA-N
Pubchem ID :17812

Safety of [ 2834-05-1 ]

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

Computational Chemistry of [ 2834-05-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 14
Num. arom. heavy atoms 0
Fraction Csp3 0.91
Num. rotatable bonds 10
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 64.63
TPSA ?

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

37.3 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.86
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

4.36
Log Po/w (WLOGP)?

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

3.98
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.

3.29
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

3.68
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.63

Water Solubility

Log S (ESOL):?

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

-3.57
Solubility 0.0712 mg/ml ; 0.000269 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.

-4.86
Solubility 0.00367 mg/ml ; 0.0000138 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

-4.16
Solubility 0.0185 mg/ml ; 0.0000698 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

 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.

-4.82 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.

0.56

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)

 2.73

Application In Synthesis of [ 2834-05-1 ]

* 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 [ 2834-05-1 ]

[ 2834-05-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 13093-04-4 ]
  • [ 2834-05-1 ]
  • 11-[methyl-(6-methylamino-hexyl)-amino]-undecanoic acid [ No CAS ]
  • 2
  • [ 2834-05-1 ]
  • [ 78774-39-7 ]
  • 3
  • [ 2834-05-1 ]
  • [ 349-58-6 ]
  • [ 1015228-57-5 ]
YieldReaction ConditionsOperation in experiment
50% Preparation of Compound b1-8; 3,5-Bis(trifluoromethyl) phenol (20.6 g) was dissolved in 1N sodium hydroxide (270 mL). The solution was refluxed under heating for 10 hours. Further, the solution was added with 11-bromododecanoic acid (4.7 g). After the reflux under heating was continued, the reaction solution was left to be cooled. The reaction solution was added with 1N aqueous hydrochloric acid and extracted with ethyl acetate. The resulting organic layer was dried over anhydrous magnesium sulfate, and the solvent was removed. The resulting crystals was washed with hexane and purified by silica gel column chromatography to obtain 11-(3,5-Bis(trifluoromethyl) phenoxy)dodecanoic acid (18.4 g, 50percent). Preparation of Compound d1-6; 3,5-Bis(trifluoromethyl) phenol (20.6 g) was dissolved in 1N sodium hydroxide (270 mL). The solution was refluxed under heating for 10 hours. After addition of 11-bromododecanoic acid (4.7 g), the solution was kept refluxed under heating, and then left to be cooled. The reaction solution was added with 1N aqueous hydrochloric acid and extracted with ethyl acetate. The resulting organic layer was dried over anhydrous magnesium sulfate, and the solvent was removed. The resulting crystals was washed with hexane and purified by silica gel column chromatography to obtain 11-(3,5-bis(trifluoromethyl) phenoxy)dodecanoic acid (18.4 g, 50percent).
  • 4
  • [ 2834-05-1 ]
  • [ 137215-27-1 ]
  • 11-(7'-mercapto-4'-methylcoumarin)undecanoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
99.5% To a suspension of potassium carbonate (0.680 g, 5 mmol)in 20 mL deaerated acetone was added 7-mercapto-4-methylcoumarin (0.481 g, 2.5 mmol), followed by stirring atroom temperature for 1 h, whereupon a cloudy orange solutionformed. To this solution was added 11-bromoundecanoic acid(0.796 g, 3.0 mmol) in 10 mL acetone, and on continued stirring atroom temperature for 2 h the color of the reaction mixture changedto light yellow. The solvent was then evaporated and the residuewas washed by acetone (3×50 mL), treated with 100 mL H2O, andacidified by addition of 1 M HCl to pH 4. The resulting solutionwas extracted with 100 mL CHCl3, the organic layer was washedwith 100 mL H2O, then the solvent was evaporated and the solidresidue was chromatographed on silica gel using CHCl3-EtOAc(9:1) as eluent. The fractions of the product were combined andfreeze-dried from benzene to give 4 as a light yellow powder(0.998 g, 99.5%). IR (CHCl3): 1738, 1732, 1721, 1603 cm-1; 1H NMR(CDCl3, 200 MHz) 1.16-1.82 (br m, 16H), 2.36 (t, J = 7.6 Hz, 2H),2.41 (s, 3H), 2.99 (t, J = 7.4 Hz, 2H), 6.22 (s, 1H), 7.16 (d, J = 8.1 Hz,2H), 7.47 (d, J = 8.9 Hz, 1H); 13C NMR (CDCl3, 200 MHz) 18.72,24.80, 28.82, 29.01, 29.24, 29.34, 29.46, 29.52, 29.61, 32.32, 34.23,113.85, 113.99, 117.09, 123.10, 124.63, 143.97, 152.43, 154.06,160.94, 179.35; Anal. Calcd for C21H28O4S: C 66.99, H 7.50; Found:C 67.29, H 7.77; MS M+ (C21H28O4S) Calcd: 376.1700; Found:376.1708; Rf (CHCl3-EtOAc 9:1) = 0.18.
87% To a suspension of K2CO3 (1.0 g, 7.2 mmol) in 20 mL acetone thathas been bubbled by nitrogen for 20 min, 7-mercapto-4-methylcoumarin (0.72 g, 3.8 mmol) was added. Reaction mixture wasstirred at room temperature for 30 min and a cloudy orangesolution formed. To this solution was added 11-bromoundecanoi-cacid (1.2 g, 4.5 mmol) in 15 mL acetone, yielding a pale yellowprecipitate. The reaction was stirred for 2 h at room temperatureand solvent was evaporated with a rotary evaporator to form a paleyellow product. 100 mL deionized water was added to this paleyellow residue, followed by addition of 1 M HCl until the pH was 4.The resulting solution was extracted with 100 mL CHCl3. Theorganic layer was washed with 100 mL deionized water andextracted again. The organic layer was dried over anhydroussodium sulfate and the solvent was removed with a rotaryevaporator to give a light yellow residue. This residue waschromatographed twice on silica gel using CHCl3-EtOAc (9:1) aseluent. The fractions of the product were collected and solventswere evaporated to give a very light yellow powder 10 (1.30 g,87%); Rf (CHCl3-EtOAc 9:1) = 0.20. Our experimental data matchedthat of a previous report (Wang et al., 2013).
  • 5
  • [ 2834-05-1 ]
  • [ 4985-46-0 ]
  • [ 1593627-58-7 ]
 

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