| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3084707
Max Phase: Preclinical
Molecular Formula: C12H15NO3
Molecular Weight: 221.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1ccco1
Standard InChI: InChI=1S/C12H15NO3/c14-12(11-2-1-5-15-11)16-10-6-8-3-4-9(7-10)13-8/h1-2,5,8-10,13H,3-4,6-7H2/t8-,9+,10+
Standard InChI Key: IQOCOEKVHABEGN-MYJAWHEDSA-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: 221.26 | Molecular Weight (Monoisotopic): 221.1052 | AlogP: 1.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.47 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.02 | CX LogP: 1.21 | CX LogD: -1.88 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: 0.56 |
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):