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Chemical Structure| 17455-13-9 Chemical Structure| 17455-13-9

Structure of 18-Crown-6
CAS No.: 17455-13-9

Chemical Structure| 17455-13-9

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CAS No.: 17455-13-9

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Product Citations

Pooja V. Hegde ; Michael D. Howe ; Matthew D. Zimmerman ; Helena I.M. Boshoff ; Sachin Sharma ; Brianna Remache , et al.

Abstract: Tuberculosis (TB) is one of the world's most deadly infectious diseases resulting in nearly 1.3 million deaths annually and infecting nearly one-quarter of the population. para-Aminosalicylic acid (PAS), an important second-line agent for treating drug-resistant Mycobacterium tuberculosis, has moderate bioavailability and rapid clearance that necessitate high daily doses of up to 12 g per day, which in turn causes severe gastrointestinal disturbances presumably by disruption of gut microbiota and host epithelial cells. We first synthesized a series of alkyl, acyloxy and alkyloxycarbonyloxyalkyl ester prodrugs to increase the oral bioavailability and thereby prevent intestinal accumulation as well as undesirable bioactivation by the gut microbiome to non-natural folate species that exhibit cytotoxicity. The pivoxyl prodrug of PAS was superior to all of the prodrugs examined and showed nearly quantitative absorption. While the conceptually simple prodrug approach improved the oral bioavailability of PAS, it did not address the intrinsic rapid clearance of PAS mediated by N-acetyltransferase-1 (NAT-1). Thus, we next modified the PAS scaffold to reduce NAT-1 catalyzed inactivation by introduction of groups to sterically block N-acetylation and fluorination of the aryl ring of PAS to attenuate N-acetylation by electronically deactivating the para-amino group. Among the mono-fluorinated analogs prepared, 5-fluoro-PAS, exhibited the best activity and an 11-fold decreased rate of inactivation by NAT-1 that translated to a 5-fold improved exposure as measured by area-under-the-curve (AUC) following oral dosing to CD-1 mice. The pivoxyl prodrug and fluorination at the 5-position of PAS address the primary limitations of PAS and have the potential to revitalize this second-line TB drug.

Keywords: Tuberculosis ; para-Aminosalicylic acid (PAS) ; Prodrug ; Fluorination ; Metabolism ; N-acetyltransferase

Purchased from AmBeed: ; ; ; ; ; ; ; ; 75-07-0 ; ; ; ; ; 75-30-9 ; 3282-30-2 ; ; ;

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Product Details of [ 17455-13-9 ]

CAS No. :17455-13-9
Formula : C12H24O6
M.W : 264.32
SMILES Code : O1CCOCCOCCOCCOCCOCC1
MDL No. :MFCD00005113
InChI Key :XEZNGIUYQVAUSS-UHFFFAOYSA-N
Pubchem ID :28557

Safety of [ 17455-13-9 ]

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

Computational Chemistry of [ 17455-13-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 18
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 0
Num. H-bond acceptors 6.0
Num. H-bond donors 0.0
Molar Refractivity 64.19
TPSA ?

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

55.38 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.26
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

-0.68
Log Po/w (WLOGP)?

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

0.1
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.

-1.28
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

1.61
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.4

Water Solubility

Log S (ESOL):?

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

-1.05
Solubility 23.5 mg/ml ; 0.0891 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-0.01
Solubility 259.0 mg/ml ; 0.981 mol/l
Class?

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

Very 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

-1.67
Solubility 5.69 mg/ml ; 0.0215 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

 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.

-8.4 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

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<0.0
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)

 3.31

Application In Synthesis of [ 17455-13-9 ]

* 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 [ 17455-13-9 ]

[ 17455-13-9 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 17455-13-9 ]
  • [ 628-36-4 ]
  • [ 74885-93-1 ]
  • 2
  • [ 17455-13-9 ]
  • [ 59-66-5 ]
  • [ 127025-83-6 ]
  • 3
  • [ 17455-13-9 ]
  • [ 349-58-6 ]
  • potassium 3,5-bis(trifluoromethyl)phenolate [ No CAS ]
  • C12H24O6*C8H4F6O*C8H3F6O(1-)*K(1+) [ No CAS ]
  • 4
  • [ 2032-75-9 ]
  • l,4,7,10,13,16-hexaoxacyclooctadecane [ No CAS ]
  • [ 17455-13-9 ]
  • [ 1583-59-1 ]
YieldReaction ConditionsOperation in experiment
With potassium fluoride; In hexanedinitrile; A mixture of 300.0 grams (1.57 mole) of 2,2-dichloro-1,3-benzodioxole, 273.7 grams (4.71 mole) of potassium fluoride, and 3.0 grams of l,4,7,10,13,16-hexaoxacyclooctadecane in 815 mL of adiponitrile was warmed to 120 C. during a 30 minute period. After this time an additional 3.0 grams of 1,4,7,10,13,16-hexaoxacyclooctadecane was added, and the heating was continued at 110 C. for an additional 9.5 hours. The reaction mixture was cooled and distilled under reduced pressure to yield 302.7 grams of 2,2-difluoro-1,3-benzodioxole, b.p. 56-79 C./114 mm.
  • 5
  • [ 14172-90-8 ]
  • [ 17455-13-9 ]
  • [ 108-98-5 ]
  • [ 98652-73-4 ]
  • 6
  • [ 1271-28-9 ]
  • [ 17455-13-9 ]
  • [ 349-58-6 ]
  • potassium 3,5-bis(trifluoromethyl)phenolate [ No CAS ]
  • (K(18-crown-6))2(Ni(OC6H3(CF3)2)4) [ No CAS ]
  • 7
  • [ 247069-27-8 ]
  • [ 17455-13-9 ]
  • [ 1415555-52-0 ]
YieldReaction ConditionsOperation in experiment
89% In tert-butyl methyl ether; at 22℃; for 1 - 2h; General procedure: A solution of 18-crown-6 (2.2 mmol) in methyl tert-butyl ether (5 mL) was added to a solution of polyhalogenated diaminopyridine (2.0 mmol) in the same solvent (5 mL). The mixture was kept for 1-2 h at room temperature (?22 C) upon stirring. The precipitate formed was filtered off, washed with a small amount of the cold solvent, dried in air to a constant weight, and recrystallized from CCl4.
at 5℃; for 12h; General procedure: b) A solution of 18-crown-6 (0.9 mmol) in one of the listed solvent (n-hexane, acetone, MeOH, t-BuOMe, CHCl3, CCl4, and DMAc, 25 mL) was added dropwise to a solution of arylenediamine (from 2.0 to 4.0 mmol) in the same solvent (25 mL). The mixture was kept at room temperature (~22 C) to evaporate 50-80% of the solvent volume, and at 5 C for 12 h. The precipitate formed was filtered off, washed with a small amount of the cold solvent, and dried in air to a constant weight. The chemical composition of the precipitate was analyzed using NMR spectroscopy.
  • 8
  • [ 773-76-2 ]
  • [ 17455-13-9 ]
  • C21H28Cl2KNO7 [ No CAS ]
  • 9
  • [ 17455-13-9 ]
  • uranyl nirate hexahydrate [ No CAS ]
  • [ 610-09-3 ]
  • [ 7732-18-5 ]
  • potassium nitrate [ No CAS ]
  • [(uranyl)4(potassium)2(cis-1,2-cyclohexanedicarboxylate)2(oxalate)3(18-crown-6)1.5(H2O)1.5] [ No CAS ]
 

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