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Merck
CN

SML3157

X77

≥95% (HPLC)

Synonym(s):

(αR)-N-Cyclohexyl-α-[[4-(1,1-dimethylethyl)phenyl](1H-imidazol-5-ylcarbonyl)amino]-3-pyridineacetamide

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About This Item

Empirical Formula (Hill Notation):
C27H33N5O2
CAS Number:
2455518-33-7
Molecular Weight:
459.58
UNSPSC Code:
12352200
NACRES:
NA.77
MDL number:
MFCD33402172

Key Documents

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InChI

1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)/t24-/m1/s1

InChI key

MUNFBYOTGGMQOS-XMMPIXPASA-N

SMILES string

O=C([C@H](N(C(C1=CN=CN1)=O)C2=CC=C(C(C)(C)C)C=C2)C3=CN=CC=C3)NC4CCCCC4

assay

≥95% (HPLC)

form

powder

color

white to beige

solubility

DMSO: 2 mg/mL, clear

storage temp.

2-8°C

Quality Level

100

Related Categories

Biochem/physiol Actions

High affinity non-covalent inhibitor of the SARS-CoV-2 main protease (SARS-CoV-2 Mpro); reference standard in number of docking and x-ray studies
X77 is considered as a reference standard in number of docking and x-ray studies. X77 is a high affinity non-covalent inhibitor of the SARS-CoV-2 main protease (SARS-CoV-2 Mpro). Its calculated dissociation constant (Kd) is 0.057 μM. X77 is an analog of ML188 a selective non-covalent SARS-CoV 3CLpro inhibitor (IC50 = 1.5 μM).

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
0000180724
0000180723
0000167975
0000180724
0000180723

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Helen M Deeks et al.
Journal of chemical information and modeling, 60(12), 5803-5814 (2020-11-12)
The main protease (Mpro) of the SARS-CoV-2 virus is one focus of drug development efforts for COVID-19. Here, we show that interactive molecular dynamics in virtual reality (iMD-VR) is a useful and effective tool for creating Mpro complexes. We make
Kushagra Dubey et al.
Biomedical journal, 43(4), 363-367 (2020-05-20)
The present study demonstrates the potential of flavanoid narcissoside against the novel corona virus (COVID-19) complications using molecular docking studies. The computation molecular docking screening was performed using Molegro Virtual Docker software (MVD) with grid resolution of 30 Å. Protein of
Alexander M Andrianov et al.
Journal of biomolecular structure & dynamics, 39(15), 5779-5791 (2020-07-15)
A computational approach to in silico drug discovery was carried out to identify small drug-like compounds able to show structural and functional mimicry of the high affinity ligand X77, potent non-covalent inhibitor of SARS-COV-2 main protease (MPro). In doing so

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