| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220484
Max Phase: Preclinical
Molecular Formula: C21H19ClF3N3O
Molecular Weight: 421.85
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1c(-c2ccc(OCC3CC3)c(Cl)c2)ccn2c(CC3CC3)nnc12
Standard InChI: InChI=1S/C21H19ClF3N3O/c22-16-10-14(5-6-17(16)29-11-13-3-4-13)15-7-8-28-18(9-12-1-2-12)26-27-20(28)19(15)21(23,24)25/h5-8,10,12-13H,1-4,9,11H2
Standard InChI Key: FTGLLUVESXGAPP-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: | 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: 421.85 | Molecular Weight (Monoisotopic): 421.1169 | AlogP: 5.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 39.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.12 | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.12 |
References
| 1. Callis TB, Garrett TR, Montgomery AP, Danon JJ, Kassiou M.. (2022) Recent Scaffold Hopping Applications in Central Nervous System Drug Discovery., 65 (20.0): [PMID:36206553] [10.1021/acs.jmedchem.2c00969] |
Source
Source(1):