| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294522
Max Phase: Preclinical
Molecular Formula: C17H16FNO5S
Molecular Weight: 365.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](Oc2cccc(F)c2)C1
Standard InChI: InChI=1S/C17H16FNO5S/c18-12-2-1-3-13(8-12)24-14-6-7-19(10-14)25(20,21)15-4-5-16-17(9-15)23-11-22-16/h1-5,8-9,14H,6-7,10-11H2/t14-/m0/s1
Standard InChI Key: QGGGHDUGZIMCPP-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: 365.38 | Molecular Weight (Monoisotopic): 365.0733 | AlogP: 2.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.07 | 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: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -1.57 |
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):