| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2285697
Max Phase: Preclinical
Molecular Formula: C17H16N2O2
Molecular Weight: 280.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\CCN=C2c2cccnc2)c(O)c1
Standard InChI: InChI=1S/C17H16N2O2/c1-21-15-5-4-12(16(20)10-15)9-13-6-8-19-17(13)14-3-2-7-18-11-14/h2-5,7,9-11,20H,6,8H2,1H3/b13-9+
Standard InChI Key: RZAXGEHEJCMSTE-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: 280.33 | Molecular Weight (Monoisotopic): 280.1212 | AlogP: 3.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.18 | CX Basic pKa: 4.40 | CX LogP: 2.37 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.94 | Np Likeness Score: -0.08 |
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):