SS148   Click here for help

GtoPdb Ligand ID: 13635

Synonyms: SS-148
Compound class: Synthetic organic
Comment: SS148 behaves as an inhibitor of coronavirus methyltransferases (MTases) nsp14 and nsp16 [1]. Broad spectrum inhibition has been reported against nsp10/nsp16 complexes from all 7 of the coronaviruses that infect humans, but it shows poor selectivity over human MTases. The CoV MTases are essential for viral RNA capping and enabling the virus to evade immune detection in humans.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 5
Rotatable bonds 7
Topological polar surface area 216.08
Molecular weight 408.43
XLogP -4.12
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 C(CSC[C@@H]1C([C@@H]([C@H](N2C=C(C#N)C3=C2N=CN=C3N)O1)O)O)[C@@H](C(=O)O)N
Isomeric SMILES C1=C(C2=C(N=CN=C2N1[C@H]3[C@H](C([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N)C#N
InChI InChI=1S/C16H20N6O5S/c17-3-7-4-22(14-10(7)13(19)20-6-21-14)15-12(24)11(23)9(27-15)5-28-2-1-8(18)16(25)26/h4,6,8-9,11-12,15,23-24H,1-2,5,18H2,(H,25,26)(H2,19,20,21)/t8-,9+,11?,12-,15+/m0/s1
InChI Key XLTWYAYAFLGUEQ-AMXHVBFLSA-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
Synonyms Click here for help
SS-148
Database Links Click here for help
GtoPdb PubChem SID 504705454
PubChem CID 169494540
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