ID: ALA2251615
Max Phase: Preclinical
Molecular Formula: C8H9NO2
Molecular Weight: 151.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1cc(C2OCCO2)ccn1
Standard InChI: InChI=1S/C8H9NO2/c1-3-9-4-2-7(1)8-10-5-6-11-8/h1-4,8H,5-6H2
Standard InChI Key: SVJPYQRPFAAEJF-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 151.16 | Molecular Weight (Monoisotopic): 151.0633 | AlogP: 1.13 | #Rotatable Bonds: 1 |
| Polar Surface Area: 31.35 | 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: 4.93 | CX LogP: 0.74 | CX LogD: 0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.60 | Np Likeness Score: -0.50 |
| 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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