| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287997
Max Phase: Preclinical
Molecular Formula: C18H18N2O2
Molecular Weight: 294.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\CCN=C2c2cccnc2)c(OC)c1
Standard InChI: InChI=1S/C18H18N2O2/c1-21-16-6-5-13(17(11-16)22-2)10-14-7-9-20-18(14)15-4-3-8-19-12-15/h3-6,8,10-12H,7,9H2,1-2H3/b14-10+
Standard InChI Key: OSZDRQKWTIKEPM-GXDHUFHOSA-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: 294.35 | Molecular Weight (Monoisotopic): 294.1368 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.41 | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: -0.34 |
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):