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Chemical Structure| 111-41-1 Chemical Structure| 111-41-1
Chemical Structure| 111-41-1

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CAS No.: 111-41-1

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Product Citations

Product Citations      Show More

Dube, Phelelisiwe S. ; Angula, Klaudia T. ; Legoabe, Lesetja J. ; Jordaan, Audrey ; Boitz Zarella, Jan M. ; Warner, Digby F. , et al.

Abstract: Herein, we describe 39 novel quinolone compounds bearing a hydrophilic amine chain and varied substituted benzyloxy units. These compounds demonstrate broad-spectrum activities against acid-fast bacterium, Gram-pos. and -neg. bacteria, fungi, and leishmania parasite. Compound 30 maintained antitubercular activity against moxifloxacin-, isoniazid-, and rifampicin-resistant Mycobacterium tuberculosis, while 37 exhibited low micromolar activities (<1 μg/mL) against World Health Organization (WHO) critical pathogens: Cryptococcus neoformans, Acinetobacter baumannii, and Pseudomonas aeruginosa. Compounds in this study are metabolically robust, demonstrating % remnant of >98% after 30 min in the presence of human, rat, and mouse liver microsomes. Several compounds thus reported here are promising leads for the treatment of diseases caused by infectious agents.

Klaudia T. Angula ; Lesetja J. Legoabe ; Audrey Jordaan ; Digby F. Warner ; Richard M. Beteck ;

Abstract: A recent study identified quinolone-based thiosemicarbazone with an MIC90 value of 2?μM against Mycobacterium tuberculosis (Mtb). Herein, we report further optimization of the previous hit, which led to the discovery of quinolone-tethered aminoguanidine molecules with generally good antitubercular activity. Compounds 7f and 8e emerged as the hits of the series with submicromolar antitubercular activity, exhibiting MIC90 values of 0.49/0.90 and 0.49/0.60?μM, respectively, in the 7H9 CAS GLU Tx medium. This shows a fivefold increase in antitubercular activity compared to the previous study. Target compounds were also screened against ESKAPE (Enterococcus faecium, Staphylococcus aureus, Klebsiella pneumoniae, Acinetobacter baumannii, Pseudomonas aeruginosa, and Enterobacter species) pathogens. However, the series generally exhibited poor antibacterial activities, with only compounds 8d and 8e demonstrating >50% growth inhibition of Staphylococcus aureus and Pseudomonas aeruginosa at 32?μg/ml. The compounds displayed selective antitubercular activity as they showed no cytotoxicity effects against two noncancerous human cell lines. In silico studies predict 7f to have good solubility, no inhibitory effect on cytochrome P450 isoenzymes, and to be a non-pan-assay interfering compound.

Keywords: tuberculosis ; ESKAPE pathogens ; aminoguanidine ; quinolones ; thiosemicarzone

Purchased from AmBeed: ; ; ; ; ;

Alternative Products

Product Details of [ 111-41-1 ]

CAS No. :111-41-1
Formula : C4H12N2O
M.W : 104.15
SMILES Code : NCCNCCO
MDL No. :MFCD00008170
InChI Key :LHIJANUOQQMGNT-UHFFFAOYSA-N
Pubchem ID :8112

Safety of [ 111-41-1 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H314-H317-H360
Precautionary Statements:P201-P202-P260-P264-P272-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P308+P313-P405-P501
Class:8
UN#:2735
Packing Group:Ⅱ

Calculated chemistry of [ 111-41-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 7
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 4
Num. H-bond acceptors 3.0
Num. H-bond donors 3.0
Molar Refractivity 28.01
TPSA ?

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

58.28 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.19
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

-1.69
Log Po/w (WLOGP)?

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

-1.47
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.

-1.06
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

-0.89
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-0.78

Water Solubility

Log S (ESOL):?

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

0.84
Solubility 725.0 mg/ml ; 6.97 mol/l
Class?

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

Highly soluble
Log S (Ali)?

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

0.98
Solubility 992.0 mg/ml ; 9.52 mol/l
Class?

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

Highly 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

-0.55
Solubility 29.7 mg/ml ; 0.285 mol/l
Class?

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

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

 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

 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

 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.

-8.14 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

 2.0
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

0.0 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)

 1.04

Application In Synthesis of [ 111-41-1 ]

* 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 [ 111-41-1 ]

[ 111-41-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 926-39-6 ]
  • [ 141-43-5 ]
  • [ 111-41-1 ]
  • 2
  • [ 5147-80-8 ]
  • [ 111-41-1 ]
  • [ 149138-82-9 ]
YieldReaction ConditionsOperation in experiment
95.2% In tetrahydrofuran; at 0 - 20℃; for 3h; (Step 1) <strong>[5147-80-8][Bis(methylthio)methylene]malononitrile</strong> (10.0 g, 58.7 mmol) was dissolved in THF (67 mL) and under ice-cooling, a solution of N-(2-hydroxyethyl)ethylenediamine (6.24 g, 59.9 mmol) was dissolved in THF (15 mL). After stirring at room temperature for 3 hours, the mixture was added with diisopropylether (100 mL), followed by stirring for 2 hours under ice-cooling. The precipitated white solid was collected by filtration to obtain [1-(2-hydroxyethyl)imidazolidin-2-ylidene]malononitrile (9.96 g, 95.2%). 1H NMR (DMSO-d6, δppm): 3.39-3.64 (m, 6H), 3.72-3.82 (m,2H).
  • 3
  • [ 926-39-6 ]
  • [ 7664-41-7 ]
  • aqueous NaOH [ No CAS ]
  • [ 111-41-1 ]
  • [ 107-15-3 ]
  • [ 111-40-0 ]
  • 4
  • [ 24424-99-5 ]
  • [ 111-41-1 ]
  • [ 200283-08-5 ]
YieldReaction ConditionsOperation in experiment
100% With triethylamine; In tetrahydrofuran; ethanol; at 20℃; for 24h; N-(2-Hydroxyethyl)ethylenediamine (2.06 g; commercial) and TEA (13.8 mL) weredissolved in EtOH (30 mL) and THF (30 mL), di-tert-butyl dicarbonate (10.8 g) was addedand the mixture was stirred at rt for 1 day. TBME and 2M aq. HC1 was added and the org. layer was washed with sat. aq. NaHCO3 and brine, dried over Mg504 and concentrated under reduced pressure. The title compound was obtained as an off-white oil (6.98 g; quant.).M53 (ESI, mlz): 305.01 [M+H]; tR = 0.73 mm.
95% With sodium hydrogencarbonate; In tetrahydrofuran; water; at 0 - 20℃; General procedure: The corresponding amino alcohol was dissolved in a suspension of NaHCO3 in THF/H2O (1 : 1).tert-Butoxycarbonyl anhydride was added slowly at 0 C. The mixture was stirred overnightat room temperature. By slow addition of AcOH at 0 C the mixture was then acidified topH = 4 and extracted with CH2Cl2 (1 × 30 mL, 2 × 25 mL). The combined organic phases weredried over Na2SO4, filtered, and the solvent was removed by evaporation. The crude productstill contained acetic acid. The amount of residual acetic acid was determined by integralsarising from hydrogen atoms (CH3COOH) in the 1H NMR spectra. The compounds were usedfor further reactions without additional purification. Residual acetic acid: 18-33.0%.Boc-protected N-(2-hydroxyethyl)ethylenediamine (2a): For the synthesis of 2a, the followingwas used: 1a (1.00 g, 9.6 mmol), NaHCO3 (2.42 g, 28.8 mmol), THF/H2O (60 mL), Boc2O(5 g, 23.0 mmol). Residual AcOH: 17.8%. Yield: 2.94 g (95%). Colorless oily liquid. 1H NMR(400 MHz, CDCl3), delta (ppm): 1.40 (s, 9H, 3CH3), 1.43 (s, 9H, 3CH3), 3.27 (br, 4H, 2CH2), 3.33 (br, 2H,CH2), 3.70 (br, 2H, CH2). 13C NMR (400 MHz, CDCl3), delta (ppm): 28.39 (s, CH3), 28.40 (s, CH3), 39.8(s, CH2), 48.5 (s, CH2), 51.3 (s, CH2), 62.9 (s, CH2), 79.5, 80.4 (s, OC(CH3)3), 156.4 (br, N(CO)O).
65% In tetrahydrofuran; at 0 - 20℃; [00430] To a solution of 2-((2-aminoethyl)amino)ethanol (2.0 g, 20 mmol) in tetrahydrofuran (40 mL) at 0 C was added a solution of di-fert-butyldicarbonate (9.2 g, 40 mmol) in tetrahydrofuran (10 mL) and the reaction mixture stirred overnight at room temperature. The solvent was removed and the residue dissolved in ethyl acetate. The solution was washed with brine, dried with anhydrous sodium sulfate and the solvent removed under vacuum to get the crude product, which was purified by silica gel chromatography (0-40% EtOAc in hexanes) to give fert-butyl (2-((teri-butoxycarbonyl)amino)ethyl)(2-hydroxyethyl)carbamate (3.8 g, 65%).
In dichloromethane; at 20℃; for 2h; 2-((2-Aminoethyl)amino)ethan-1-ol (2.0 g, 19.2 mmol) (10.0 g, 84.62 mmol) and di-tert-butyl dicarbonate (9.26 g, 40.32 mmol) were dissolved in dichloromethane (57 ml) and the mixture was was stirred at room temperature for 2 hours. The solvent was removed under reducedpressure. The compound was used in the next step without further purification.

 

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