| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4218628
Max Phase: Preclinical
Molecular Formula: C22H26N4O4S2
Molecular Weight: 474.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S1(=O)NCN(C2CC2)c2cc(CCc3ccc4c(c3)N(C3CC3)CNS4(=O)=O)ccc21
Standard InChI: InChI=1S/C22H26N4O4S2/c27-31(28)21-9-3-15(11-19(21)25(13-23-31)17-5-6-17)1-2-16-4-10-22-20(12-16)26(18-7-8-18)14-24-32(22,29)30/h3-4,9-12,17-18,23-24H,1-2,5-8,13-14H2
Standard InChI Key: TVWVZMLPANTKEA-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate receptor ionotropic, AMPA 2 847 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 474.61 | Molecular Weight (Monoisotopic): 474.1395 | AlogP: 1.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.25 | CX Basic pKa: | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.69 | Np Likeness Score: -0.27 |
References
| 1. Drapier T, Geubelle P, Bouckaert C, Nielsen L, Laulumaa S, Goffin E, Dilly S, Francotte P, Hanson J, Pochet L, Kastrup JS, Pirotte B.. (2018) Enhancing Action of Positive Allosteric Modulators through the Design of Dimeric Compounds., 61 (12): [PMID:29775064] [10.1021/acs.jmedchem.8b00250] |
Source
Source(1):