Ro15-4513   Click here for help

GtoPdb Ligand ID: 4296

Synonyms: Ro-154513
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 76.27
Molecular weight 326.11
XLogP 2.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)N=[N+]=[N-]
Isomeric SMILES CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)N=[N+]=[N-]
InChI InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
InChI Key CFSOJZTUTOQNIA-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 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 α4 subunit Hs Allosteric modulator Full agonist - - -
[Binds to: benzodiazepine site]
GABAA receptor α5 subunit Hs Allosteric modulator Inverse agonist - - -
[Binds to: benzodiazepine site]
GABAA receptor α6 subunit Hs Allosteric modulator Full agonist - - -
[Binds to: benzodiazepine site]