L838417   Click here for help

GtoPdb Ligand ID: 4241

Synonyms: L 838,417 | L-838417
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 0
Rotatable bonds 5
Topological polar surface area 83.02
Molecular weight 399.16
XLogP 5.9
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(c(c1)c1nnc2n1nc(OCc1ncnn1C)c(c2)C(C)(C)C)F
Isomeric SMILES Fc1ccc(c(c1)c1nnc2n1nc(OCc1ncnn1C)c(c2)C(C)(C)C)F
InChI InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
InChI Key BQDUNOMMYOKHEP-UHFFFAOYSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GABAA receptor α1 subunit Hs Allosteric modulator Antagonist - - -
[Binds to: benzodiazepine site]
GABAA receptor α2 subunit Hs Allosteric modulator Partial agonist - - -
[Binds to: benzodiazepine site]
GABAA receptor α3 subunit Hs Allosteric modulator Partial agonist - - -
[Binds to: benzodiazepine site]
GABAA receptor α5 subunit Hs Allosteric modulator Partial agonist - - -
[Binds to: benzodiazepine site]