| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4293822
Max Phase: Preclinical
Molecular Formula: C18H27N3O4S
Molecular Weight: 381.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(CCN2CCCCC2)CC1
Standard InChI: InChI=1S/C18H27N3O4S/c22-26(23,16-4-5-17-18(14-16)25-15-24-17)21-12-10-20(11-13-21)9-8-19-6-2-1-3-7-19/h4-5,14H,1-3,6-13,15H2
Standard InChI Key: HPVSJBJBJYQDTR-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: 381.50 | Molecular Weight (Monoisotopic): 381.1722 | AlogP: 1.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.32 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.02 | CX LogP: 1.37 | CX LogD: -0.26 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -1.43 |
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):