| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289665
Max Phase: Preclinical
Molecular Formula: C16H15NO2
Molecular Weight: 253.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C=C(c1ccccc1)c1cccnc1
Standard InChI: InChI=1S/C16H15NO2/c1-2-19-16(18)11-15(13-7-4-3-5-8-13)14-9-6-10-17-12-14/h3-12H,2H2,1H3
Standard InChI Key: KNYKEYZGYWSFBY-UHFFFAOYSA-N
Associated Targets(non-human)
Bombyx mori 577 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: 253.30 | Molecular Weight (Monoisotopic): 253.1103 | AlogP: 3.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.19 | 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: 4.63 | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.62 | Np Likeness Score: -0.42 |
References
| 1. YOSHIDA T, SHIOTSUKI T, KUWANO E. (2000) Synthesis and Precocious Metamorphosis-Inducing Activity of 3-(1-Alkenyl) pyridines, 25 (3): [10.1584/jpestics.25.253] |
Source
Source(1):