| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA609142
Max Phase: Preclinical
Molecular Formula: C9H16N2O
Molecular Weight: 168.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(N2CCCC2=O)C1
Standard InChI: InChI=1S/C9H16N2O/c1-10-6-4-8(7-10)11-5-2-3-9(11)12/h8H,2-7H2,1H3
Standard InChI Key: GYMHNEQBXGMWKO-UHFFFAOYSA-N
Associated Targets(non-human)
Neuronal acetylcholine receptor 756 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: 168.24 | Molecular Weight (Monoisotopic): 168.1263 | AlogP: 0.31 | #Rotatable Bonds: 1 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.46 | CX LogP: -0.39 | CX LogD: -1.49 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.56 | Np Likeness Score: -0.49 |
References
| 1. Villeneuve G, Cécyre D, Lejeune H, Drouin M, Lan R, Quirion R.. (2003) Rigidified acetylcholine mimics: conformational requirements for binding to neuronal nicotinic receptors., 13 (21): [PMID:14552793] [10.1016/s0960-894x(03)00728-5] |
Source
Source(1):