| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252245
Max Phase: Preclinical
Molecular Formula: C11H11F3O4
Molecular Weight: 264.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)cc(C(=O)OCC(F)(F)F)c1
Standard InChI: InChI=1S/C11H11F3O4/c1-16-8-3-7(4-9(5-8)17-2)10(15)18-6-11(12,13)14/h3-5H,6H2,1-2H3
Standard InChI Key: QTBWZWLMUJKMNA-UHFFFAOYSA-N
Associated Targets(non-human)
Hylobius abietis 106 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: 264.20 | Molecular Weight (Monoisotopic): 264.0609 | AlogP: 2.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: -0.76 |
References
| 1. Sunnerheim K, Nordqvist A, Nordlander G, Borg-Karlson AK, Unelius CR, Bohman B, Nordenhem H, Hellqvist C, Karlén A.. (2007) Quantitative structure-activity relationships of pine weevil antifeedants, a multivariate approach., 55 (23): [PMID:17927202] [10.1021/jf070014p] |
Source
Source(1):