example I-1 [WO2023283831]   Click here for help

GtoPdb Ligand ID: 12588

Compound class: Synthetic organic
Comment: This compound is one of the more potent coronavirus Mpro inhibitors claimed in WuXi AppTec patent WO/2023/283831 [2]. A series of μM Mpro inhibitors were disclosed by WuXi AppTec in 2022, but this series does not include I-1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 108.89
Molecular weight 450.53
XLogP 2.79
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(C)C[C@@H](CCC(=O)NC)NC(=O)COC1=C(C=C(C=C1)C2=CC=CC3=C2C=NN3)C=O
Isomeric SMILES CC(C)C[C@@H](CCC(=O)NC)NC(=O)COC1=C(C=C(C=C1)C2=C3C=NNC3=CC=C2)C=O
InChI InChI=1S/C25H30N4O4/c1-16(2)11-19(8-10-24(31)26-3)28-25(32)15-33-23-9-7-17(12-18(23)14-30)20-5-4-6-22-21(20)13-27-29-22/h4-7,9,12-14,16,19H,8,10-11,15H2,1-3H3,(H,26,31)(H,27,29)(H,28,32)/t19-/m1/s1
InChI Key QEESOLSJCWOAST-LJQANCHMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4R)-4-{2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]acetamido}-N,6-dimethylheptanamide
Database Links Click here for help
GtoPdb PubChem SID 479821378
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