| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294231
Max Phase: Preclinical
Molecular Formula: C20H21N3O4S
Molecular Weight: 399.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2[nH]c(C3CCN(S(=O)(=O)c4ccc5c(c4)OCO5)CC3)nc2c1
Standard InChI: InChI=1S/C20H21N3O4S/c1-13-2-4-16-17(10-13)22-20(21-16)14-6-8-23(9-7-14)28(24,25)15-3-5-18-19(11-15)27-12-26-18/h2-5,10-11,14H,6-9,12H2,1H3,(H,21,22)
Standard InChI Key: AUALRTRUSUBTSE-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: 399.47 | Molecular Weight (Monoisotopic): 399.1253 | AlogP: 3.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.03 | CX Basic pKa: 5.74 | CX LogP: 2.84 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.69 |
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):