| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4295222
Max Phase: Preclinical
Molecular Formula: C21H20N2O4S
Molecular Weight: 396.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccc2c(c1)OCO2)N(CCc1ccccn1)Cc1ccccc1
Standard InChI: InChI=1S/C21H20N2O4S/c24-28(25,19-9-10-20-21(14-19)27-16-26-20)23(15-17-6-2-1-3-7-17)13-11-18-8-4-5-12-22-18/h1-10,12,14H,11,13,15-16H2
Standard InChI Key: MRGISBZMJNVRCF-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: 396.47 | Molecular Weight (Monoisotopic): 396.1144 | AlogP: 3.24 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.54 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.63 |
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):