| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287987
Max Phase: Preclinical
Molecular Formula: C17H13N3
Molecular Weight: 259.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(/C=C2\CCN=C2c2cccnc2)cc1
Standard InChI: InChI=1S/C17H13N3/c18-11-14-5-3-13(4-6-14)10-15-7-9-20-17(15)16-2-1-8-19-12-16/h1-6,8,10,12H,7,9H2/b15-10+
Standard InChI Key: YTTCMLMVLHKUKR-XNTDXEJSSA-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: 259.31 | Molecular Weight (Monoisotopic): 259.1109 | AlogP: 3.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.04 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.38 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -0.75 |
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):