compound 1 [PMID: 33929818]   Click here for help

GtoPdb Ligand ID: 11709

Antimalarial Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 103.91
Molecular weight 486.22
XLogP 3.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CC1(CCN(C1=O)c1cc(C)nc(c1)C(=O)NCc1cc(F)cc(c1)c1cnn(c1)C)C1(C)CC1
Isomeric SMILES N#CC1(CCN(C1=O)c1cc(C)nc(c1)C(=O)NCc1cc(F)cc(c1)c1cnn(c1)C)C1(C)CC1
InChI InChI=1S/C27H27FN6O2/c1-17-8-22(34-7-6-27(16-29,25(34)36)26(2)4-5-26)12-23(32-17)24(35)30-13-18-9-19(11-21(28)10-18)20-14-31-33(3)15-20/h8-12,14-15H,4-7,13H2,1-3H3,(H,30,35)
InChI Key PFICVJYRZDMEIX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
Database Links Click here for help
GtoPdb PubChem SID 442878735
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