| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4564143
Max Phase: Preclinical
Molecular Formula: C25H25N3O4
Molecular Weight: 431.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)Oc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C25H25N3O4/c1-3-28(4-2)25(31)32-22-16-12-19(13-17-22)24(30)27-21-14-10-18(11-15-21)23(29)26-20-8-6-5-7-9-20/h5-17H,3-4H2,1-2H3,(H,26,29)(H,27,30)
Standard InChI Key: BSCOLFRXOBSQLV-UHFFFAOYSA-N
Associated Targets(non-human)
Ionotropic glutamate receptor NMDA 1/2D 870 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: 431.49 | Molecular Weight (Monoisotopic): 431.1845 | AlogP: 5.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: -0.96 |
References
| 1. Summer SL, Kell SA, Zhu Z, Moore R, Liotta DC, Myers SJ, Koszalka GW, Traynelis SF, Menaldino DS.. (2019) Di-aryl Sulfonamide Motif Adds π-Stacking Bulk in Negative Allosteric Modulators of the NMDA Receptor., 10 (3): [PMID:30891121] [10.1021/acsmedchemlett.8b00395] |
Source
Source(1):