ID: ALA2253148
Max Phase: Preclinical
Molecular Formula: C11H13NO2
Molecular Weight: 191.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CCOC(=O)c1ccncc1
Standard InChI: InChI=1S/C11H13NO2/c1-9(2)5-8-14-11(13)10-3-6-12-7-4-10/h3-7H,8H2,1-2H3
Standard InChI Key: CLFQHTHNZJOGTO-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: 191.23 | Molecular Weight (Monoisotopic): 191.0946 | AlogP: 2.20 | #Rotatable Bonds: 3 |
| 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: 3.42 | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.54 | Np Likeness Score: 0.37 |
| 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):
