| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4295016
Max Phase: Preclinical
Molecular Formula: C19H18FN3O4S
Molecular Weight: 403.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccc2c(c1)OCO2)N1CCC[C@H](c2nc3cc(F)ccc3[nH]2)C1
Standard InChI: InChI=1S/C19H18FN3O4S/c20-13-3-5-15-16(8-13)22-19(21-15)12-2-1-7-23(10-12)28(24,25)14-4-6-17-18(9-14)27-11-26-17/h3-6,8-9,12H,1-2,7,10-11H2,(H,21,22)/t12-/m0/s1
Standard InChI Key: CWWNNIWXPKNQTB-LBPRGKRZSA-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: 403.44 | Molecular Weight (Monoisotopic): 403.1002 | AlogP: 3.00 | #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: 11.80 | CX Basic pKa: 5.30 | CX LogP: 2.63 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.90 |
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):