| Trade Names | |
| Synonyms | |
| Status | |
| Molecule Category | Free-form |
| ATC | N05BA12 |
| UNII | YU55MQ3IZY |
| EPA CompTox | DTXSID4022577 |
Structure
| InChI Key | VREFGVBLTWBCJP-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C17H13ClN4 |
| Molecular Weight | 308.77 |
| AlogP | 3.58 |
| Hydrogen Bond Acceptor | 4.0 |
| Number of Rotational Bond | 1.0 |
| Polar Surface Area | 43.07 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 3.0 |
| Heavy Atoms | 22.0 |
Metabolites Network
Pharmacology
| Mechanism of Action | Action | Reference |
|---|---|---|
| GABA-A receptor; anion channel positive allosteric modulator | POSITIVE ALLOSTERIC MODULATOR | PubMed PubMed Wikipedia |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Ion channel
Ligand-gated ion channel
GABA-A receptor
|
10-69 | - | - | 3.3 | - |
Rattus norvegicus
Xenopus laevis
Target Conservation
|
Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit pi Organism : Homo sapiens O00591 ENSG00000094755 |
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Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit delta Organism : Homo sapiens O14764 ENSG00000187730 |
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Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit alpha-1 Organism : Homo sapiens P14867 ENSG00000022355 |
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Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit beta-1 Organism : Homo sapiens P18505 ENSG00000163288 |
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Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit gamma-2 Organism : Homo sapiens P18507 ENSG00000113327 |
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Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit beta-3 Organism : Homo sapiens P28472 ENSG00000166206 |
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Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit alpha-5 Organism : Homo sapiens P31644 ENSG00000186297 |
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Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit alpha-3 Organism : Homo sapiens P34903 ENSG00000011677 |
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Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit alpha-2 Organism : Homo sapiens P47869 ENSG00000151834 |
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Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit beta-2 Organism : Homo sapiens P47870 ENSG00000145864 |
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Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit alpha-4 Organism : Homo sapiens P48169 ENSG00000109158 |
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Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit epsilon Organism : Homo sapiens P78334 ENSG00000102287 |
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Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit alpha-6 Organism : Homo sapiens Q16445 ENSG00000145863 |
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Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit gamma-1 Organism : Homo sapiens Q8N1C3 ENSG00000163285 |
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Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit gamma-3 Organism : Homo sapiens Q99928 ENSG00000182256 |
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Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit theta Organism : Homo sapiens Q9UN88 ENSG00000268089 |
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Related Entries
Environmental Exposure
Cross References
| Resources | Reference |
|---|---|
| ChEBI | 2611 |
| ChEMBL | CHEMBL661 |
| DrugBank | DB00404 |
| DrugCentral | 136 |
| FDA SRS | YU55MQ3IZY |
| Human Metabolome Database | HMDB0014548 |
| Guide to Pharmacology | 7111 |
| KEGG | C06817 |
| PDB | 08H |
| PharmGKB | PA448333 |
| PubChem | 2118 |
| SureChEMBL | SCHEMBL8398 |
| ZINC | ZINC000000000903 |
CONTENTS
