| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219090
Max Phase: Preclinical
Molecular Formula: C46H60N8O2
Molecular Weight: 378.52
Associated Items:
Representations
Canonical SMILES: CCCCn1ccn2c(CN3CCC(c4ccccc4)CC3)c(C)nc2c1=O.CCCCn1ccn2c(CN3CCC(c4ccccc4)CC3)c(C)nc2c1=O
Standard InChI: InChI=1S/2C23H30N4O/c2*1-3-4-12-26-15-16-27-21(18(2)24-22(27)23(26)28)17-25-13-10-20(11-14-25)19-8-6-5-7-9-19/h2*5-9,15-16,20H,3-4,10-14,17H2,1-2H3
Standard InChI Key: SNXLFTIINHMUHI-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: 378.52 | Molecular Weight (Monoisotopic): 378.2420 | AlogP: 3.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.96 | CX LogP: 3.53 | CX LogD: 2.86 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.33 |
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):