compound 3j [PMID: 33975947]   Click here for help

GtoPdb Ligand ID: 11553

Antimalarial Ligand
Compound class: Synthetic organic
Comment: compound 3j is the lead compound from a series of peptidic boronic acids with antimalarial activity [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 6
Rotatable bonds 14
Topological polar surface area 156.86
Molecular weight 412.25
XLogP -0.19
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N[C@@H](B(O)O)C)CNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C1CCCC1)NC(=O)C
Isomeric SMILES O=C(N[C@@H](B(O)O)C)CNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C1CCCC1)NC(=O)C
InChI InChI=1S/C18H33BN4O6/c1-10(2)15(17(26)20-9-14(25)21-11(3)19(28)29)23-18(27)16(22-12(4)24)13-7-5-6-8-13/h10-11,13,15-16,28-29H,5-9H2,1-4H3,(H,20,26)(H,21,25)(H,22,24)(H,23,27)/t11-,15-,16-/m1/s1
InChI Key VFMMJZMQRGSBSO-HFBAOOFYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
Database Links Click here for help
GtoPdb PubChem SID 441604925
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