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[ CAS No. 1204-86-0 ] {[proInfo.proName]}

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Chemical Structure| 1204-86-0
Chemical Structure| 1204-86-0
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Product Citations

Product Citations

Berg, Kaja ; Hegde, Pooja ; Pujari, Venugopal , et al. DOI: PubMed ID:

Abstract: The electron transport chain (ETC) in the cell membrane consists of a series of redox complexes that transfer electrons from electron donors to acceptors and couples this electron transfer with the transfer of protons (H+) across a membrane. This process generates proton motive force which is used to produce ATP and a myriad of other functions and is essential for the long-term survival of Mycobacterium tuberculosis (Mtb), the causative organism of tuberculosis (TB), under the hypoxic conditions present within infected granulomas. Menaquinone (MK), an important carrier molecule within the mycobacterial ETC, is synthesized de novo by a cluster of enzymes known as the classic/canonical MK biosynthetic pathway. MenA (1,4-dihydroxy-2-naphthoate prenyltransferase), the antepenultimate enzyme in this pathway, is a verified target for TB therapy. In this study, we explored structure-activity relationships of a previously discovered MenA inhibitor scaffold, seeking to improve potency and drug disposition properties. Focusing our campaign upon three molecular regions, we identified two novel inhibitors with potent activity against MenA and Mtb (IC50 = 13-22 μM, GIC50 = 8-10 μM). These analogs also displayed substantially improved pharmacokinetic parameters and potent synergy with other ETC-targeting agents, achieving nearly complete sterilization of Mtb in combination therapy within two weeks in vivo. These new inhibitors of MK biosynthesis present a promising new strategy to curb the continued spread of TB.

Keywords: 1,4-dihydroxy-2-naphthoate prenyltransferase ; MenA ; MenA inhibitors ; Menaquinone ; Mtb ; Mycobacterium tuberculosis ; Piperidine derivatives ; SAR

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Product Details of [ 1204-86-0 ]

CAS No. :1204-86-0 MDL No. :MFCD00735826
Formula : C11H13NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FOAQOAXQMISINY-UHFFFAOYSA-N
M.W : 191.23 Pubchem ID :291349
Synonyms :
Chemical Name :4-Morpholinobenzaldehyde

Calculated chemistry of [ 1204-86-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.56
TPSA : 29.54 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.95
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 1.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.73
Solubility : 3.58 mg/ml ; 0.0187 mol/l
Class : Very soluble
Log S (Ali) : -1.02
Solubility : 18.2 mg/ml ; 0.095 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.559 mg/ml ; 0.00292 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 1204-86-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1204-86-0 ]

* 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 [ 1204-86-0 ]

[ 1204-86-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 5654-97-7 ]
  • [ 1204-86-0 ]
  • C18H17N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium ethanolate; In ethanol; at 20℃; General procedure: Various aldehydes (1.0 equiv) were added to stirred solutions of indolin-2-one, 5-chloroindolin-2-one or <strong>[5654-97-7]7-azaoxindole</strong> (1.0equiv) in absolute ethanol. After stirring at room temperature for 5 min NaOEt/EtOH (0.5 mL) was added and the mixture was then stirred at room temperature overnight. The solvent was then removed under vacuum. The residue was washed with saturated sodium chloride solution and then extracted with ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate and concentrated under vacuum. The solid part was purified by chromatography over silica gel using ethyl acetate/petroleum ether as the eluent to afford desired compounds 1a-1g, 2a, 3a.
  • 2
  • [ 1204-86-0 ]
  • [ 29427-48-3 ]
  • C20H20FNO2 [ No CAS ]
  • 3
  • [ 1204-86-0 ]
  • [ 78364-55-3 ]
  • 6-fluoro-2-[2-(4-(morpholin-4-yl)phenylmethylene)hydrazino]benzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With acetic acid; In ethanol; at 80℃; for 0.166667h;Microwave irradiation; General procedure: A mixture of compound 2 (0.0549 g, 0.0003 mol), the appropriate aromatic aldehyde (0.00033 mol) and glacial acetic acid (0.1 mL) in ethanol (5 mL) was heated under microwave (20 W) at 80 °C for 10 min. On cooling, the precipitated solid was collected by filtration, washed with water, dried and crystallized to give compounds 3-29.
  • 4
  • [ 1204-86-0 ]
  • [ 31930-18-4 ]
  • 2-(4-morpholinophenyl)-7-nitroquinazolin-4-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
10% General procedure: Anthranilic amide 6 (1 eq), NaHSO3 (1.2 eq) and a corresponding aldehyde building block (1eq) were dissolved in DMAc and the solution stirred for 30 min. pTSA (0.1 eq) was added andthe mixture was stirred at 155°C for 18 h. After concentration of the reaction mixture in vacuoand separation between saturated NaHCO3 and DCM, the crude product was purified by flashcolumn chromatography to isolate the desired 2-arylquinazoline.
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