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Mpro inhibitor 119 [PMID: 40186586]   Click here for help

GtoPdb Ligand ID: 13858

PDB Ligand
Compound class: Synthetic organic
Comment: This is a small-molecule inhibitor of coronavirus (CoV) main protease (Mpro; 3CL-pro) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 90.31
Molecular weight 529.49
XLogP 1.84
No. Lipinski's rules broken 1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CCC1=CC(=CC=C1CN2CCN(CC[C@@H]2C(=O)NCC)C(=O)C3=CN=CC4=C3C=CS4)Br
Isomeric SMILES CCNC(=O)[C@H]1CCN(CCN1CC2=CC=C(Br)C=C2CC)C(=O)C3=C4C=CSC4=CN=C3
InChI InChI=1S/C25H29BrN4O2S/c1-3-17-13-19(26)6-5-18(17)16-30-11-10-29(9-7-22(30)24(31)28-4-2)25(32)21-14-27-15-23-20(21)8-12-33-23/h5-6,8,12-15,22H,3-4,7,9-11,16H2,1-2H3,(H,28,31)/t22-/m1/s1
InChI Key XJUPLZSRHVEZGN-JOCHJYFZSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5R)-4-[(4-bromo-2-ethylphenyl)methyl]-N-ethyl-1-{thieno[2,3-c]pyridine-4-carbonyl}-1,4-diazepane-5-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 513757543
PubChem CID 172432041
RCSB PDB Ligand A1ITI
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UniChem Compound Search for chemical match using the InChIKey XJUPLZSRHVEZGN-JOCHJYFZSA-N
UniChem Connectivity Search for chemical match using the InChIKey XJUPLZSRHVEZGN-JOCHJYFZSA-N