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[ CAS No. 38377-38-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 38377-38-7
Chemical Structure| 38377-38-7
Structure of 38377-38-7 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Khatua, Kaustav ; Alugubelli, Yugendar R. ; Yang, Kai S. , et al. DOI:

Abstract: Main protease (MPro) of SARS-CoV-2, the viral pathogen of COVID-19, is a crucial nonstructural protein that plays a vital role in the replication and pathogenesis of the virus. Its protease function relies on three active site pockets to recognize P1, P2, and P4 amino acid residues in a substrate and a catalytic cysteine residue for catalysis. By converting the P1 Cα atom in an MPro substrate to nitrogen, we showed that a large variety of azapeptide inhibitors with covalent warheads targeting the MPro catalytic cysteine could be easily synthesized. Through the characterization of these inhibitors, we identified several highly potent MPro inhibitors. Specifically, one inhibitor, MPI89 that contained an aza-2,2-dichloroacetyl warhead, displayed a 10 nM EC50 value in inhibiting SARS-CoV-2 from infecting ACE2+ A549 cells and a selectivity index of 875. The crystallog. analyses of MPro bound with 6 inhibitors, including MPI89, revealed that inhibitors used their covalent warheads to covalently engage the catalytic cysteine and the aza-amide carbonyl oxygen to bind to the oxyanion hole. MPI89 represents one of the most potent MPro inhibitors developed so far, suggesting that further exploration of the azapeptide platform and the aza-2,2-dichloroacetyl warhead is needed for the development of potent inhibitors for the SARS-CoV-2 MPro as therapeutics for COVID-19.

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Product Details of [ 38377-38-7 ]

CAS No. :38377-38-7 MDL No. :MFCD00013257
Formula : C7H4ClFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MSBGPEACXKBQSX-UHFFFAOYSA-N
M.W : 174.56 Pubchem ID :2733256
Synonyms :

Calculated chemistry of [ 38377-38-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.28
TPSA : 26.3 ?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) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.51
Log Po/w (WLOGP) : 2.98
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.293 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.342 mg/ml ; 0.00196 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.184 mg/ml ; 0.00105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 38377-38-7 ]

Signal Word:Danger Class:6.1,8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3277
Hazard Statements:H301-H311-H314-H331 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 38377-38-7 ]

* 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 [ 38377-38-7 ]

[ 38377-38-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 214147-48-5 ]
  • [ 38377-38-7 ]
  • [ 283167-05-5 ]
YieldReaction ConditionsOperation in experiment
In pyridine; hydrogenchloride; dichloromethane; water; ethyl acetate; EXAMPLE 5 To a suspension of <strong>[214147-48-5]1-acetyl-4-aminopiperidine hydrochloride</strong> (0.4 g) in dichloromethane (5 ml) were added in turn pyridine (0.54 ml) and 4-fluorophenyl chloroformate (0.29 ml) at 0 C. The mixture was allowed to warm to ambient temperature and stirred for 1 hour, which was taken up into a mixture of water and ethyl acetate. The separated organic layer was washed in turn with hydrochloric acid (1N), aqueous sodium hydrogen carbonate, and brine, and dried over magnesium sulfate. Evaporation under reduced pressure gave a residue, which was triturated with diisopropyl ether to give 1-acetyl-4-(4-fluorophenoxycarbonylamino)piperidine (347 mg). NMR (DMSO-d6, delta): 1.15-1.55 (2H, m), 1.7-1.95 (2H, m), 2.00 (3H, s), 2.65-2.85 (1H, m), 3.0-3.25 (1H, m), 3.5-3.7 (1H, m), 3.7-3.9 (1H, m), 4.15-4.3 (1H, m), 7.05-7.3 (4H, m), 7.86 (1H, d, J=8 Hz)
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