walrycin B   Click here for help

GtoPdb Ligand ID: 11256

Compound class: Synthetic organic
Comment: Walrycin B is an antibacterial that has activity against Gram-positive bacteria (including Bacillus subtilis and Staphylococcus aureus), by inhibiting WalR, a response regulator that is essential for bacterial viability [1].

SARS-CoV-2: In an HTS screening programme walrycin B was found to inhibit the 3CL protease (Mpro) of SARS-CoV-2 [2]. This inhibition translated to an antiviral effect with an EC50 of 3.6 μM.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 82.67
Molecular weight 337.08
XLogP 4.08
No. Lipinski's rules broken 0
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Canonical SMILES Cn1nc(nc2c1nc(=O)n(c2=O)C)c1ccc(cc1)C(F)(F)F
Isomeric SMILES Cn1nc(nc2c1nc(=O)n(c2=O)C)c1ccc(cc1)C(F)(F)F
InChI InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3
Classification Click here for help
Compound class Synthetic organic
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Specialist databases
Antibiotic DB Antibiotic DB Database logo
Other databases
BindingDB Ligand 50438912
CAS Registry No. 878419-78-4 (source: PubChem)
ChEMBL Ligand CHEMBL1096283
GtoPdb PubChem SID 434122316
PubChem CID 3164070
Search Google for chemical match using the InChIKey XRVMPTWWKLKLPB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XRVMPTWWKLKLPB
UniChem Compound Search for chemical match using the InChIKey XRVMPTWWKLKLPB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XRVMPTWWKLKLPB-UHFFFAOYSA-N