| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4295214
Max Phase: Preclinical
Molecular Formula: C19H20N2O5S
Molecular Weight: 388.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1)c1ccccc1
Standard InChI: InChI=1S/C19H20N2O5S/c1-20(15-5-3-2-4-6-15)19(22)14-9-10-21(12-14)27(23,24)16-7-8-17-18(11-16)26-13-25-17/h2-8,11,14H,9-10,12-13H2,1H3/t14-/m0/s1
Standard InChI Key: LNEIXNJKUNJTGS-AWEZNQCLSA-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: 388.45 | Molecular Weight (Monoisotopic): 388.1093 | AlogP: 2.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.80 | Np Likeness Score: -1.81 |
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):