K777   Click here for help

GtoPdb Ligand ID: 11515

Synonyms: K-777 | K11777 | S-001 | SLV213
PDB Ligand
Compound class: Synthetic organic
Comment: K777 is a clinical stage irreversible cysteine protease inhibitor. It has reported activity at human cathepsin L and other CA clade cysteine proteases [2-5]. Original reports revealed anti-parasitic effects in vitro and in animal models [1-2,6].

SARS-CoV-2: Cathepsin L in human host cells is implicated in the processing (cleavage) of the viral spike protein of SARS coronaviruses, that is part of the viral entry process. K777 blocks SARS-CoV-2 infection in vitro.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 15
Topological polar surface area 107.2
Molecular weight 576.28
XLogP 4.17
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)C(=O)N[C@H](C(=O)N[C@H](CCS(=O)(=O)c1ccccc1)CCc1ccccc1)Cc1ccccc1
Isomeric SMILES CN1CCN(CC1)C(=O)N[C@H](C(=O)N[C@H](CCS(=O)(=O)c1ccccc1)CCc1ccccc1)Cc1ccccc1
InChI InChI=1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1
InChI Key VZSXPUDQSLKVIR-JDXGNMNLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide
Synonyms Click here for help
K-777 | K11777 | S-001 | SLV213
Database Links Click here for help
GtoPdb PubChem SID 441604887
PubChem CID 52946595
RCSB PDB Ligand 0IW, D1R
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