| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3084714
Max Phase: Preclinical
Molecular Formula: C17H18N2O2
Molecular Weight: 282.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1cnc2ccccc2c1
Standard InChI: InChI=1S/C17H18N2O2/c20-17(21-15-8-13-5-6-14(9-15)19-13)12-7-11-3-1-2-4-16(11)18-10-12/h1-4,7,10,13-15,19H,5-6,8-9H2/t13-,14+,15+
Standard InChI Key: FHSVLLCILJZHDD-FICVDOATSA-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: 282.34 | Molecular Weight (Monoisotopic): 282.1368 | AlogP: 2.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.22 | 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: 2.30 | CX LogD: -0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: 0.13 |
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):