| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5088821
Max Phase: Preclinical
Molecular Formula: C17H12BrClFN3O
Molecular Weight: 408.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1c2nc3cccc(Br)c3n2CCN1Cc1ccc(Cl)cc1F
Standard InChI: InChI=1S/C17H12BrClFN3O/c18-12-2-1-3-14-15(12)23-7-6-22(17(24)16(23)21-14)9-10-4-5-11(19)8-13(10)20/h1-5,8H,6-7,9H2
Standard InChI Key: APVCUKKQQJRKKW-UHFFFAOYSA-N
Associated Targets(Human)
Metabotropic glutamate receptor 2 3206 Activities
HERG 29587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 408.66 | Molecular Weight (Monoisotopic): 406.9836 | AlogP: 4.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.75 | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -1.52 |
References
| 1. Szabó G, Erdélyi P, Kolok S, Vastag M, Halász AS, Kis-Varga I, Lévay GI, Béni Z, Kóti J, Greiner I, Keserű GM.. (2021) Fragment-Based Optimization of Dihydropyrazino-Benzimidazolones as Metabotropic Glutamate Receptor-2 Positive Allosteric Modulators against Migraine., 64 (12.0): [PMID:34080424] [10.1021/acs.jmedchem.1c00563] |
Source
Source(1):