inhibitor CB3   Click here for help

GtoPdb Ligand ID: 11229

Compound class: Synthetic organic
Comment: CB3 is reported as a novel inhibitor of the neutral amino acid transporter B0AT1 (SLC6A19) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 55.13
Molecular weight 290.01
XLogP 3.18
No. Lipinski's rules broken 0
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Canonical SMILES Clc1ccc(c(c1)C(F)(F)F)NC(=O)c1nocc1
Isomeric SMILES Clc1ccc(c(c1)C(F)(F)F)NC(=O)c1nocc1
InChI InChI=1S/C11H6ClF3N2O2/c12-6-1-2-8(7(5-6)11(13,14)15)16-10(18)9-3-4-19-17-9/h1-5H,(H,16,18)
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Molecular structure representations generated using Open Babel