ID: ALA2253151
Max Phase: Preclinical
Molecular Formula: C9H13NO
Molecular Weight: 151.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(O)c1ccncc1
Standard InChI: InChI=1S/C9H13NO/c1-2-3-9(11)8-4-6-10-7-5-8/h4-7,9,11H,2-3H2,1H3
Standard InChI Key: ROVFFIGUCBTDGW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 151.21 | Molecular Weight (Monoisotopic): 151.0997 | AlogP: 1.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 33.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.99 | CX LogP: 1.37 | CX LogD: 1.37 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.72 | Np Likeness Score: 0.07 |
| 1. Davidson MM, Perry NB, Larsen L, Green VC, Butler RC, Teulon DA.. (2008) 4-Pyridyl carbonyl compounds as thrips lures: effectiveness for Western flower thrips in y-tube bioassays., 56 (15): [PMID:18598035] [10.1021/jf800863t] |
Source(1):
