| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161007
Max Phase: Preclinical
Molecular Formula: C15H23NO
Molecular Weight: 233.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/[C@@H]1CCCN1
Standard InChI: InChI=1S/C15H23NO/c1-14(2)12-6-7-15(14,3)13(17)11(12)9-10-5-4-8-16-10/h9-10,12,16H,4-8H2,1-3H3/b11-9+/t10-,12-,15+/m0/s1
Standard InChI Key: AWZIMHSTIDUIGV-IRJFBMNHSA-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: 233.35 | Molecular Weight (Monoisotopic): 233.1780 | AlogP: 2.69 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.10 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.43 | CX LogP: 2.90 | CX LogD: 0.08 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: 1.60 |
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):