AN3661   Click here for help

GtoPdb Ligand ID: 10084

Antimalarial Ligand
Compound class: Synthetic organic
Comment: AN3661 is a compound with potent antimalarial activity and belongs to a novel class of boron-containing compounds, the benzoxaboroles [2].

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 66.76
Molecular weight 206.08
XLogP 0.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCc1cccc2c1B(O)OC2
Isomeric SMILES OC(=O)CCc1cccc2c1B(O)OC2
InChI InChI=1S/C10H11BO4/c12-9(13)5-4-7-2-1-3-8-6-15-11(14)10(7)8/h1-3,14H,4-6H2,(H,12,13)
InChI Key CEVOKIPNIZQANN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid
Database Links Click here for help
CAS Registry No. 1268335-33-6 (source: Scifinder)
ChEMBL Ligand CHEMBL1643740
GtoPdb PubChem SID 381118794
PubChem CID 50898347
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