Ro19-4603   Click here for help

GtoPdb Ligand ID: 4297

Synonyms: Ro-194603
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 3
Topological polar surface area 92.15
Molecular weight 319.1
XLogP 2.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1Cc2c(ncn2c2c(C1=O)scc2)C(=O)OC(C)(C)C
Isomeric SMILES CN1Cc2c(ncn2c2c(C1=O)scc2)C(=O)OC(C)(C)C
InChI InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3
InChI Key ZIGMMUKDYCABPW-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] higher affinity
GABAA receptor α5 subunit Hs Allosteric modulator Inverse agonist - - -
[Binds to: benzodiazepine site]