| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219313
Max Phase: Preclinical
Molecular Formula: C19H21ClN4O2
Molecular Weight: 372.86
Associated Items:
Representations
Canonical SMILES: CCCCn1cnn2c(-c3ccc(OCC4CC4)c(Cl)c3)cnc2c1=O
Standard InChI: InChI=1S/C19H21ClN4O2/c1-2-3-8-23-12-22-24-16(10-21-18(24)19(23)25)14-6-7-17(15(20)9-14)26-11-13-4-5-13/h6-7,9-10,12-13H,2-5,8,11H2,1H3
Standard InChI Key: XNNSKVJIUGGOOM-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: 372.86 | Molecular Weight (Monoisotopic): 372.1353 | AlogP: 3.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.42 | 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: 0.75 | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -1.49 |
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):