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[ CAS No. 2840-04-2 ] {[proInfo.proName]}

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Chemical Structure| 2840-04-2
Chemical Structure| 2840-04-2
Structure of 2840-04-2 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Ganga Reddy Velma ; Zhengnan Shen ; Cameron Holberg , et al. DOI: PubMed ID:

Abstract: The SARS-CoV-2 papain-like (PLpro), essential for viral processing and immune response disruption, is a promising target for treating acute infection of SARS-CoV-2. To date, there have been no reports of PLpro inhibitors with both submicromolar potency and animal model efficacy. To address the challenge of PLpro’s featureless active site, a noncovalent inhibitor library with over 50 new analogs was developed, targeting the PLpro active site by modulating the BL2-loop and engaging the BL2-groove. Notably, compounds 42 and 10 exhibited strong effects and were further analyzed pharmacokinetically. 10, in particular, showed a significant lung accumulation, up to 12.9-fold greater than plasma exposure, and was effective in a mouse model of SARS-CoV-2 infection, as well as against several SARS-CoV-2 variants. These findings highlight the potential of 10 as an in vivo chemical for studying PLpro inhibition in SARS-CoV-2 infection.

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Product Details of [ 2840-04-2 ]

CAS No. :2840-04-2 MDL No. :MFCD06208351
Formula : C8H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FSXVZWAWYKMFMX-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :10374614
Synonyms :

Calculated chemistry of [ 2840-04-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.77
TPSA : 63.32 ?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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.93
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 0.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.25 mg/ml ; 0.0149 mol/l
Class : Very soluble
Log S (Ali) : -2.05
Solubility : 1.34 mg/ml ; 0.00884 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.78
Solubility : 2.5 mg/ml ; 0.0166 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2840-04-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2840-04-2 ]

* 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 [ 2840-04-2 ]

[ 2840-04-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 50670-64-9 ]
  • [ 2840-04-2 ]
  • 2
  • [ 207981-46-2 ]
  • [ 2840-04-2 ]
  • 5-(2-fluoro-5-(trifluoromethyl)benzamido)-2-methylbenzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
To a 100 mL round-bottomed flask containing <strong>[207981-46-2]2-fluoro-5-(trifluoromethyl)benzoyl chloride</strong> (0.44 ml, 2.9 mmol) in CH2Cl2 (30 mL) was added triethylamine (0.48 ml, 3.4 mmol). After 10 min, 5-amino-2-methylbenzoic acid (0.400 g, 2.6 mmol) was added. The solution was stirred at rt overnight. After cooling, the crude reaction mixture was concentrated to remove excess NEt3 then diluted with CH2Cl2 and washed with 1 N HCl once, and brine & salt once then dried over Na2SO4 to afford 5-(2-fluoro-5-(trifluoromethyl)benzamido)-2-methylbenzoic acid 32 as an off-white solid. MS m/z found: 342.1(ESI, pos. ion).
  • 3
  • [ 444731-75-3 ]
  • [ 2840-04-2 ]
  • 5-((4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)pyrimidin-2-yl)amino)-2-methylbenzoic acid [ No CAS ]
  • 4
  • [ 939-83-3 ]
  • [ 2840-04-2 ]
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