| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287985
Max Phase: Preclinical
Molecular Formula: C16H13FN2
Molecular Weight: 252.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(/C=C2\CCN=C2c2cccnc2)cc1
Standard InChI: InChI=1S/C16H13FN2/c17-15-5-3-12(4-6-15)10-13-7-9-19-16(13)14-2-1-8-18-11-14/h1-6,8,10-11H,7,9H2/b13-10+
Standard InChI Key: DLSJUCAKPIVFSN-JLHYYAGUSA-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: 252.29 | Molecular Weight (Monoisotopic): 252.1063 | AlogP: 3.50 | #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: 4.37 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -0.69 |
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):