| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA609143
Max Phase: Preclinical
Molecular Formula: C14H18ClNO
Molecular Weight: 251.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCCCC1CC(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C14H18ClNO/c1-16-9-3-2-4-13(16)10-14(17)11-5-7-12(15)8-6-11/h5-8,13H,2-4,9-10H2,1H3
Standard InChI Key: DVTHHYNAMYAJBS-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: 251.76 | Molecular Weight (Monoisotopic): 251.1077 | AlogP: 3.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.34 | CX LogP: 3.17 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.77 | Np Likeness Score: -0.39 |
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):