NNC-711   Click here for help

GtoPdb Ligand ID: 4669

Synonyms: NO-711
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 62.13
Molecular weight 350.16
XLogP 4.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C1=CCCN(C1)CCON=C(c1ccccc1)c1ccccc1
Isomeric SMILES OC(=O)C1=CCCN(C1)CCO/N=C(\c1ccccc1)/c1ccccc1
InChI InChI=1S/C21H22N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12H,7,13-16H2,(H,24,25)
InChI Key NGNALWDRPKNJGR-UHFFFAOYSA-N
Selectivity at transporters
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GAT1 Hs Inhibitor Inhibition 7.4 pIC50 - 1
pIC50 7.4 (IC50 4x10-8 M) [1]