ID: ALA2251605
Max Phase: Preclinical
Molecular Formula: C9H11NO2
Molecular Weight: 165.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)OC(=O)c1ccncc1
Standard InChI: InChI=1S/C9H11NO2/c1-7(2)12-9(11)8-3-5-10-6-4-8/h3-7H,1-2H3
Standard InChI Key: FBDVYRNKUYCAGB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 165.19 | Molecular Weight (Monoisotopic): 165.0790 | AlogP: 1.65 | #Rotatable Bonds: 2 |
| 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: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.63 | Np Likeness Score: -0.85 |
| 1. Teulon DA, Davidson MM, Hedderley DI, James DE, Fletcher CD, Larsen L, Green VC, Perry NB.. (2007) 4-pyridyl carbonyl and related compounds as thrips lures: effectiveness for onion thrips and new zealand flower thrips in field experiments., 55 (15): [PMID:17602496] [10.1021/jf070389a] |
| 2. 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] |
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