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[ CAS No. 21725-69-9 ] {[proInfo.proName]}

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Chemical Structure| 21725-69-9
Chemical Structure| 21725-69-9
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Product Citations

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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

Purchased from AmBeed: ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; 25952-53-8 ; ; ; ; ; ; 22246-18-0 ; ; ; ; ; ; ; ; ; ; ; ; ; ;

Product Details of [ 21725-69-9 ]

CAS No. :21725-69-9 MDL No. :MFCD00125030
Formula : C7H5NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QLDQYRDCPNBPII-UHFFFAOYSA-N
M.W : 135.12 Pubchem ID :210830
Synonyms :
Chemical Name :Benzo[d]isoxazol-3-ol

Calculated chemistry of [ 21725-69-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.03
TPSA : 46.26 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.53
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.535 mg/ml ; 0.00396 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.732 mg/ml ; 0.00542 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.31
Solubility : 0.666 mg/ml ; 0.00493 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 21725-69-9 ]

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

Application In Synthesis of [ 21725-69-9 ]

* 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.

  • Upstream synthesis route of [ 21725-69-9 ]
  • Downstream synthetic route of [ 21725-69-9 ]

[ 21725-69-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 21725-69-9 ]
  • [ 65685-50-9 ]
Reference： [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1980, vol. 20, # 1, p. 18
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