| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287991
Max Phase: Preclinical
Molecular Formula: C17H15ClN2
Molecular Weight: 282.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(C2=NCCC/C2=C\c2ccccc2)cn1
Standard InChI: InChI=1S/C17H15ClN2/c18-16-9-8-15(12-20-16)17-14(7-4-10-19-17)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12H,4,7,10H2/b14-11+
Standard InChI Key: FTKOIFWKQNWBHH-SDNWHVSQSA-N
Associated Targets(non-human)
Nicotinic acetylcholine receptor alpha8 subunit 79 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: 282.77 | Molecular Weight (Monoisotopic): 282.0924 | AlogP: 4.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 25.25 | 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: 3.66 | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.58 |
References
| 1. Ikeda I, Utsunomiya T, Sadamitsu M, Ozoe Y, Mochida K. (2006) Affinity of 3-benzylidene- and 3-cinnamylidenemyosmine analogues for Periplaneta americana nicotinic acetylcholine receptors, 31 (4): [10.1584/jpestics.G06-11] |
Source
Source(1):