| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3084717
Max Phase: Preclinical
Molecular Formula: C13H17NO2S
Molecular Weight: 251.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cccs1)C2
Standard InChI: InChI=1S/C13H17NO2S/c1-14-9-4-5-10(14)8-11(7-9)16-13(15)12-3-2-6-17-12/h2-3,6,9-11H,4-5,7-8H2,1H3/t9-,10+,11+
Standard InChI Key: JDLRSQVASPMBKN-URLYPYJESA-N
Associated Targets(non-human)
Glycine receptor subunit alpha-1 65 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: 251.35 | Molecular Weight (Monoisotopic): 251.0980 | AlogP: 2.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.28 | CX LogP: 2.44 | CX LogD: 0.56 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.76 | Np Likeness Score: -0.30 |
References
| 1. Maksay G, Vincze Z, Nemes P.. (2009) Synthesis of heteroaromatic tropeines and heterogeneous binding to glycine receptors., 17 (19): [PMID:19726200] [10.1016/j.bmc.2009.08.029] |
Source
Source(1):