| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4293602
Max Phase: Preclinical
Molecular Formula: C22H22N2O5S
Molecular Weight: 426.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2ccn1C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
Standard InChI: InChI=1S/C22H22N2O5S/c25-22-19-6-2-1-5-17(19)9-11-23(22)13-16-4-3-10-24(14-16)30(26,27)18-7-8-20-21(12-18)29-15-28-20/h1-2,5-9,11-12,16H,3-4,10,13-15H2/t16-/m0/s1
Standard InChI Key: KUDLJVJUKYIRFK-INIZCTEOSA-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: 426.49 | Molecular Weight (Monoisotopic): 426.1249 | AlogP: 2.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.84 | 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: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.37 |
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):