YH-53

Category	SARS-CoV
CAS	1471484-62-4
Description	YH-53 strongly blocks the SARS-CoV-2 replication, which is the potential for COVID-19 research.

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Product Information

Synonyms	YH-53\|jm5b01461, Compound 59\|YH53\|CHEMBL2435614\|GTPL11646\|BDBM429242\|EX-A5547\|compound 5h [PMID: 23994330]\|compound 5h [PMID: 33510133]\|1471484-62-4\|HY-139311\|CS-0197885\|GRL-2420 (compound 3 PMID: 34528437)\|2-[N-[(4-Methoxy-1H-indole-2-yl)carbonyl]-Leu-3-[(3S)-2-oxopyrrolidine-3-yl]-Ala-]benzothiazole
IUPAC Name	N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Molecular Weight	575.68
Molecular Formula	C30H33N5O5S
Canonical SMILES	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)C2=NC3=CC=CC=C3S2)NC(=O)C4=CC5=C(N4)C=CC=C5OC
InChI	InChI=1S/C30H33N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
InChIKey	JBLLRCOZJMVOAE-HSQYWUDLSA-N
Purity	98%
Solubility	DMSO: 70 mg/mL (197.51 mM) Ethanol: 70 mg/mL (197.51 mM) Water: Insoluble Add solvents to the product individually and in order: 0.05% (w+w) xanthohumol powder in diet, or suspended in ethanol (2.5 mg+mL)13mg/mL
Appearance	Light yellow to green yellow (Solid)
Storage	Powder: -20°C: 3 years 4°C: 2 years In solvent: -80°C: 6 months -20°C: 1 month
Complexity	981
Exact Mass	575.22024034
In Vitro	YH-53 (1-25 μM; for 24 h) efficiently reduces copies of total RNA with increased concentrations in VeroE6/TMPRSS2 cells. YH-53 (1, 5, 10, 15, 20, 25 μM; for 48 h) with 10 μM completely blocks the viral proliferation against SARS-CoV-2 were examined by a cytopathic effect (CPE) assay in Vero cells. YH-53 (10, 100 μM; for 24 h) has no cytotoxicity with a CC50 value of >100 μM in vero cells. YH-53 (10 μM) moderately inhibits CYP1A2, CYP2D6, and CYP2C8 (26.6%, 38.0%, 66.4%, respectively). YH-53 has no inhibition on CYP2C9 and CYP3A4. YH-53 inhibits SARS-CoV 3CLpro with an IC50 of 0.74 μM. RT-PCR Cell Line: VeroE6/TMPRSS2 cells Concentration: 1, 5, 10, 15, 20, 25 μM Incubation Time: 24 hours Result: Efficiently reduced copies of total RNA.
In Vivo	YH-53 (0.1 mg/kg; iv) has a T1/2 of 2.97 hours, an AUC0-∞ of 19.7 ng·h/mL, a Vd of 3.51 L/kg in rats. YH-53 (0.5 mg/kg; oral) has a T1/2 of 9.64 hours, an AUC0-∞ of 3.49 ng·h/mL, a Cmax of 1.08 ng/mL in rats. Animal Model: Rats Dosage: 0.1 mg/kg (Pharmacokinetic Analysis) Administration: IV Result: Had a T1/2 of 2.97 hours, an AUC0-∞ of 19.7 ng·h/mL, a Vd of 3.51 L/kg.
Target	Ki: 6.3 nM (SARS-CoV-1 3CLpro) and 34.7 nM (SARS-CoV-2 3CLpro)
XLogP3-AA	4.7