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)
Selectivity at transporters
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
B0AT1 Hs Inhibitor Inhibition 5.3 pIC50 - 1
pIC50 5.3 (IC50 4.9x10-6 M) [1]
Description: Measured using a radioactive flux assay.