| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3084715
Max Phase: Preclinical
Molecular Formula: C13H18N2O2
Molecular Weight: 234.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccc[nH]1)C2
Standard InChI: InChI=1S/C13H18N2O2/c1-15-9-4-5-10(15)8-11(7-9)17-13(16)12-3-2-6-14-12/h2-3,6,9-11,14H,4-5,7-8H2,1H3/t9-,10+,11+
Standard InChI Key: USUNCFVBSYKGRI-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: 234.30 | Molecular Weight (Monoisotopic): 234.1368 | AlogP: 1.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.33 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.64 | CX Basic pKa: 9.41 | CX LogP: 1.53 | CX LogD: -0.47 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: 0.40 |
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):