| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287995
Max Phase: Preclinical
Molecular Formula: C16H14N2O
Molecular Weight: 250.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cccc(/C=C2\CCN=C2c2cccnc2)c1
Standard InChI: InChI=1S/C16H14N2O/c19-15-5-1-3-12(10-15)9-13-6-8-18-16(13)14-4-2-7-17-11-14/h1-5,7,9-11,19H,6,8H2/b13-9+
Standard InChI Key: VXKOURYRIYRWJB-UKTHLTGXSA-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: 250.30 | Molecular Weight (Monoisotopic): 250.1106 | AlogP: 3.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.40 | CX Basic pKa: 4.43 | CX LogP: 2.53 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: 0.03 |
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):