| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4293857
Max Phase: Preclinical
Molecular Formula: C17H16FNO6S
Molecular Weight: 381.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(F)ccc1OC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
Standard InChI: InChI=1S/C17H16FNO6S/c1-22-16-6-11(18)2-4-15(16)25-12-8-19(9-12)26(20,21)13-3-5-14-17(7-13)24-10-23-14/h2-7,12H,8-10H2,1H3
Standard InChI Key: FLPJDBJOIBTDDY-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: 381.38 | Molecular Weight (Monoisotopic): 381.0682 | AlogP: 2.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -1.15 |
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):