| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA612097
Max Phase: Preclinical
Molecular Formula: C17H21NO
Molecular Weight: 255.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCCCC1/C=C1\C(=O)CCc2ccccc21
Standard InChI: InChI=1S/C17H21NO/c1-18-11-5-4-7-14(18)12-16-15-8-3-2-6-13(15)9-10-17(16)19/h2-3,6,8,12,14H,4-5,7,9-11H2,1H3/b16-12-
Standard InChI Key: IKOISXUHUSCVOV-VBKFSLOCSA-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: 255.36 | Molecular Weight (Monoisotopic): 255.1623 | AlogP: 3.07 | #Rotatable Bonds: 1 |
| 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: 7.82 | CX LogP: 3.56 | CX LogD: 3.00 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: 0.25 |
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):