| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294051
Max Phase: Preclinical
Molecular Formula: C18H24N2O5S
Molecular Weight: 380.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N1CCC2(CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)C1=O
Standard InChI: InChI=1S/C18H24N2O5S/c1-13(2)20-10-7-18(17(20)21)5-8-19(9-6-18)26(22,23)14-3-4-15-16(11-14)25-12-24-15/h3-4,11,13H,5-10,12H2,1-2H3
Standard InChI Key: KOCKFADSNKGVCP-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: 380.47 | Molecular Weight (Monoisotopic): 380.1406 | AlogP: 1.83 | #Rotatable Bonds: 3 |
| 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: 0.01 | CX LogP: 1.22 | CX LogD: 1.22 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: -0.99 |
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):