| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294144
Max Phase: Preclinical
Molecular Formula: C16H18N2O4S
Molecular Weight: 334.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H]1c2cccn2CCN1S(=O)(=O)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C16H18N2O4S/c1-2-13-14-4-3-7-17(14)8-9-18(13)23(19,20)12-5-6-15-16(10-12)22-11-21-15/h3-7,10,13H,2,8-9,11H2,1H3/t13-/m0/s1
Standard InChI Key: KQHILMIBIVHSHC-ZDUSSCGKSA-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: 334.40 | Molecular Weight (Monoisotopic): 334.0987 | AlogP: 2.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.77 | Molecular Species: | 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: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -1.31 |
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):