| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA612095
Max Phase: Preclinical
Molecular Formula: C18H28N2O
Molecular Weight: 288.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC[C@H]1/C=C1\CCC/C(=C\[C@H]2CCCN2C)C1=O
Standard InChI: InChI=1S/C18H28N2O/c1-19-10-4-8-16(19)12-14-6-3-7-15(18(14)21)13-17-9-5-11-20(17)2/h12-13,16-17H,3-11H2,1-2H3/b14-12+,15-13+/t16-,17+
Standard InChI Key: ZQBOCFZBKSKXHE-UIIUPVTGSA-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: 288.44 | Molecular Weight (Monoisotopic): 288.2202 | AlogP: 2.78 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.55 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.58 | CX LogP: 2.95 | CX LogD: 1.09 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: 0.15 |
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):