| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5093895
Max Phase: Preclinical
Molecular Formula: C19H20F3N3O
Molecular Weight: 363.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1c2nc3cccc(C(F)(F)F)c3n2CCN1CC1CC2CCC1C2
Standard InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)14-2-1-3-15-16(14)25-7-6-24(18(26)17(25)23-15)10-13-9-11-4-5-12(13)8-11/h1-3,11-13H,4-10H2
Standard InChI Key: YTGVOXRCRXENCO-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 |
|---|
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: 363.38 | Molecular Weight (Monoisotopic): 363.1558 | AlogP: 3.95 | #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: 1.73 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -0.69 |
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):