HCoV-229E-IN-1

Category	SARS-CoV
Description	HCoV-229E-IN-1 is a potent HCoV-229E replication inhibitor, with an EC50 value of 0.65 μM and 0.6 μM in MTS and CPE cells, respectively.

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Synonyms	HCoV-229E-IN-1\|CHEMBL4854936\|HY-132169\|CS-0163711
IUPAC Name	(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-7-[(1S)-1-phenylethyl]-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
Molecular Weight	583.85
Molecular Formula	C38H53N3O2
Canonical SMILES	CC(C1=CC=CC=C1)N2C3=C(CC4(C5CCC6C7C(CCC7(CCC6(C5(CCC4C3(C)C)C)C)C(=O)O)C(=C)C)C)N=N2
InChI	InChI=1S/C38H53N3O2/c1-23(2)26-16-19-38(33(42)43)21-20-36(7)27(31(26)38)14-15-30-35(6)22-28-32(34(4,5)29(35)17-18-37(30,36)8)41(40-39-28)24(3)25-12-10-9-11-13-25/h9-13,24,26-27,29-31H,1,14-22H2,2-8H3,(H,42,43)/t24-,26-,27+,29-,30+,31+,35-,36+,37+,38-/m0/s1
InChIKey	JMXBHSQNTXTMLG-UWJDILLBSA-N
Purity	99%
Density	1.2±0.1 g/cm3
Solubility	In Vitro: DMSO : 12.5 mg/mL(21.41 mM;Need ultrasonic) In Vivo: 1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline Solubility: 1.67 mg/mL (2.86 mM); Suspended solution; Need ultrasonic 2.Add each solvent one by one:10% DMSO >> 90% (20%SBE-β-CD in saline) Solubility: ≥ 1.25 mg/mL (2.14 mM); Clear solution 3.Add each solvent one by one:10% DMSO >> 90%corn oil Solubility: ≥ 1.25 mg/mL (2.14 mM); Clear solution
Appearance	Off-white to light yellow (Solid)
Storage	Powder: -20°C: 3 years 4°C: 2 years In solvent: -80°C: 6 months -20°C: 1 month
Complexity	1150
Exact Mass	583.41377794
Index Of Refraction	1.637
Target	SARS-CoV
XLogP3-AA	9.8