TP003   Click here for help

GtoPdb Ligand ID: 4326

Synonyms: TP 003 | TP-003
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 61.32
Molecular weight 407.12
XLogP 5.61
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cc(F)ccc1c1cc(ccc1F)c1cnc2n1ccc(c2F)C(O)(C)C
Isomeric SMILES N#Cc1cc(F)ccc1c1cc(ccc1F)c1cnc2n1ccc(c2F)C(O)(C)C
InChI InChI=1S/C23H16F3N3O/c1-23(2,30)18-7-8-29-20(12-28-22(29)21(18)26)13-3-6-19(25)17(10-13)16-5-4-15(24)9-14(16)11-27/h3-10,12,30H,1-2H3
InChI Key SJMMDWXJSSJHOQ-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 Antagonist - - -
[Binds to: benzodiazepine site]
GABAA receptor α3 subunit Hs Allosteric modulator Partial agonist - - -
[Binds to: benzodiazepine site] high efficacy
GABAA receptor α5 subunit Hs Allosteric modulator Antagonist - - -
[Binds to: benzodiazepine site]