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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
Assay:
≥95% (HPLC)
Form:
powder
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Quality Segment

100

assay

≥95% (HPLC)

form

powder

color

white to beige

solubility

DMSO: 2 mg/mL, clear

storage temp.

2-8°C

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

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

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

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