MRK016   Click here for help

GtoPdb Ligand ID: 4257

Synonyms: MRK 016 | MRK-016
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 109.05
Molecular weight 368.17
XLogP 1.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1onc(c1)c1nncc2n1nc(c2C(C)(C)C)OCc1ncnn1C
Isomeric SMILES Cc1onc(c1)c1nncc2n1nc(c2C(C)(C)C)OCc1ncnn1C
InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
InChI Key QYSYOGCIDRANAR-UHFFFAOYSA-N
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
GABAA receptor α1 subunit Hs Allosteric modulator Inverse agonist - - -
[Binds to: benzodiazepine site]
GABAA receptor α2 subunit Hs Allosteric modulator Inverse agonist - - -
[Binds to: benzodiazepine site]
GABAA receptor α3 subunit Hs Allosteric modulator Inverse agonist - - -
[Binds to: benzodiazepine site]
GABAA receptor α5 subunit Hs Allosteric modulator Inverse agonist - - -
[Binds to: benzodiazepine site]