| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287989
Max Phase: Preclinical
Molecular Formula: C20H21N3
Molecular Weight: 303.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/C=C/C=C2\CCN=C2c2cccnc2)cc1
Standard InChI: InChI=1S/C20H21N3/c1-23(2)19-10-8-16(9-11-19)5-3-6-17-12-14-22-20(17)18-7-4-13-21-15-18/h3-11,13,15H,12,14H2,1-2H3/b5-3+,17-6+
Standard InChI Key: NIUISXMKWGHQOB-NWMDFGRSSA-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: 303.41 | Molecular Weight (Monoisotopic): 303.1735 | AlogP: 3.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 28.49 | 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: 4.99 | CX LogP: 3.47 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -0.40 |
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):