| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294767
Max Phase: Preclinical
Molecular Formula: C21H22N4O4S
Molecular Weight: 426.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnc(C2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)n1-c1ccccc1
Standard InChI: InChI=1S/C21H22N4O4S/c1-15-22-23-21(25(15)17-5-3-2-4-6-17)16-9-11-24(12-10-16)30(26,27)18-7-8-19-20(13-18)29-14-28-19/h2-8,13,16H,9-12,14H2,1H3
Standard InChI Key: JBKVVHIFLKMYPA-UHFFFAOYSA-N
Associated Targets(Human)
Glycine receptor alpha-3/beta 286 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: 426.50 | Molecular Weight (Monoisotopic): 426.1362 | AlogP: 2.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.55 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.05 | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.68 |
References
| 1. Chakka N, Andrews KL, Berry LM, Bregman H, Gunaydin H, Huang L, Guzman-Perez A, Plant MH, Simard JR, Gingras J, DiMauro EF.. (2017) Applications of parallel synthetic lead hopping and pharmacophore-based virtual screening in the discovery of efficient glycine receptor potentiators., 137 [PMID:28575722] [10.1016/j.ejmech.2017.05.036] |
Source
Source(1):