GSK030   

GtoPdb Ligand ID: 10611

Synonyms: GSK3212030A
Compound class: Synthetic organic
Comment: GSK030, an improved molecule from the thiotriazole series of antimalarial compounds, advanced to preclinical development in 2014.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 112.62
Molecular weight 417.02
XLogP 4.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(C(=O)c1c[nH]c2c1cccc2)Sc1n[nH]c(n1)c1c(Cl)cncc1Cl
Isomeric SMILES CC(C(=O)c1c[nH]c2c1cccc2)Sc1n[nH]c(n1)c1c(Cl)cncc1Cl
InChI InChI=1S/C18H13Cl2N5OS/c1-9(16(26)11-6-22-14-5-3-2-4-10(11)14)27-18-23-17(24-25-18)15-12(19)7-21-8-13(15)20/h2-9,22H,1H3,(H,23,24,25)
InChI Key BAABPIIOLPSIKR-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
Synonyms
GSK3212030A
Database Links
GtoPdb PubChem SID 404859058
PubChem CID 121437257
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