| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5093066
Max Phase: Preclinical
Molecular Formula: C18H18ClF3N6
Molecular Weight: 410.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ncccc21
Standard InChI: InChI=1S/C18H18ClF3N6/c1-26-14-3-2-4-23-16(14)25-15(26)11-27-5-7-28(8-6-27)17-13(19)9-12(10-24-17)18(20,21)22/h2-4,9-10H,5-8,11H2,1H3
Standard InChI Key: WMOSANHURQDXDL-UHFFFAOYSA-N
Associated Targets(Human)
Metabotropic glutamate receptor 2 3206 Activities
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 |
|---|
Properties
| Molecular Weight: 410.83 | Molecular Weight (Monoisotopic): 410.1234 | AlogP: 3.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.21 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -2.05 |
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):