WAY-213613   Click here for help

GtoPdb Ligand ID: 4531

Synonyms: WAY-213,613
PDB 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 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 101.65
Molecular weight 414
XLogP 0.25
No. Lipinski's rules broken 0
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Canonical SMILES O=C(CC(C(=O)O)N)Nc1ccc(cc1)Oc1cc(F)c(cc1Br)F
Isomeric SMILES O=C(C[C@@H](C(=O)O)N)Nc1ccc(cc1)Oc1cc(F)c(cc1Br)F
InChI InChI=1S/C16H13BrF2N2O4/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24/h1-6,13H,7,20H2,(H,21,22)(H,23,24)/t13-/m0/s1
Selectivity at transporters
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Excitatory amino acid transporter 2 Hs Inhibitor Inhibition 7.1 pIC50 - 1
pIC50 7.1 (IC50 8.5x10-8 M) [1]
Ligand mentioned in the following text fields