(Rac)-X77

Category	SARS-CoV
CAS	2144491-78-9
Description	(Rac)-X77 also known as MUN91789, is a potent inhibitor of SARS-CoV-2 main protease.

Quotation Now

Synonyms	CPD77
IUPAC Name	N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
Molecular Weight	459.58
Molecular Formula	C27H33N5O2
Canonical SMILES	CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)C4=CN=CN4
InChI	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)
InChIKey	MUNFBYOTGGMQOS-UHFFFAOYSA-N
Boiling Point	694.0±55.0 °C at 760 mmHg
Flash Point	373.5±31.5 °C
Purity	98%
Density	1.2±0.1 g/cm3
Solubility	In vitro: 10 mM in DMSO
Appearance	White to off-white (Solid)
Storage	Store at 2-8°C
Complexity	679
Exact Mass	459.26342531
Index Of Refraction	1.604
In Vitro	X77 can bind to SARS-CoV-2 Mpro (PDB code: 6W63). SARS-CoV-2 Mpro (PDB code: 6W63) is the main protease of SARS-CoV-2 and is one of the most important drug targets among coronaviruses.
Target	Kd: 0.057 μM (SARS-CoV-2 Mpro)
Vapor Pressure	0.0±2.2 mmHg at 25°C
XLogP3-AA	4.9