| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161006
Max Phase: Preclinical
Molecular Formula: C16H25NO
Molecular Weight: 247.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/C1CCCCN1
Standard InChI: InChI=1S/C16H25NO/c1-15(2)13-7-8-16(15,3)14(18)12(13)10-11-6-4-5-9-17-11/h10-11,13,17H,4-9H2,1-3H3/b12-10+/t11?,13-,16+/m0/s1
Standard InChI Key: GYNPPAAQUQBHIM-KRQVVYRTSA-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: 247.38 | Molecular Weight (Monoisotopic): 247.1936 | AlogP: 3.08 | #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: 9.49 | CX LogP: 3.35 | CX LogD: 1.28 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: 1.51 |
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):