| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA612093
Max Phase: Preclinical
Molecular Formula: C13H21NO
Molecular Weight: 207.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCC/C(=C/[C@@H]2CCCN2C)C1=O
Standard InChI: InChI=1S/C13H21NO/c1-10-5-3-6-11(13(10)15)9-12-7-4-8-14(12)2/h9-10,12H,3-8H2,1-2H3/b11-9-/t10?,12-/m0/s1
Standard InChI Key: DTYUINVVIMERIJ-GUMPQPAYSA-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: 207.32 | Molecular Weight (Monoisotopic): 207.1623 | AlogP: 2.40 | #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: 8.21 | CX LogP: 2.76 | CX LogD: 1.89 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.62 | Np Likeness Score: 0.67 |
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):