diABZI-4   Click here for help

GtoPdb Ligand ID: 11555

Synonyms: Example 39 [WO2017175147A1]
Compound class: Synthetic organic
Comment: DiABZI-4 is a non-dinucleotide STING agonist [2]. It has been shown to protect against SARS-CoV-2 infection in cells and in vivo in the K18-ACE2-transgenic mouse infection model. The compound is active via intranasal delivery. Its chemical structure is claimed in the same GSK patent as STING agonist 3 (diABZI STING agonist-1) [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 18
Topological polar surface area 202.38
Molecular weight 807.39
XLogP 5.6
No. Lipinski's rules broken 3
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Canonical SMILES COc1cc(cc2c1n(C/C=C/Cn1/c(=N/C(=O)c3cc(nn3CC)C)/[nH]c3c1c(OCCCN(C)C)cc(c3)C(=O)N)/c(=N/C(=O)c1cc(nn1CC)C)/[nH]2)C(=O)N
Isomeric SMILES COc1cc(cc2c1n(C/C=C/Cn1/c(=N/C(=O)c3cc(nn3CC)C)/[nH]c3c1c(OCCCN(C)C)cc(c3)C(=O)N)/c(=N/C(=O)c1cc(nn1CC)C)/[nH]2)C(=O)N
InChI InChI=1S/C40H49N13O6/c1-8-52-29(17-23(3)47-52)37(56)45-39-43-27-19-25(35(41)54)21-31(58-7)33(27)50(39)14-10-11-15-51-34-28(20-26(36(42)55)22-32(34)59-16-12-13-49(5)6)44-40(51)46-38(57)30-18-24(4)48-53(30)9-2/h10-11,17-22H,8-9,12-16H2,1-7H3,(H2,41,54)(H2,42,55)(H,43,45,56)(H,44,46,57)/b11-10+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Example 39 [WO2017175147A1]
Database Links Click here for help
GtoPdb PubChem SID 441604927
PubChem CID 132000148
Search Google for chemical match using the InChIKey MXHZAYVEIKSPIA-ZHACJKMWSA-N
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