| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA67046
Max Phase: Preclinical
Molecular Formula: C11H5Cl2F4NaO2
Molecular Weight: 317.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)F.[Na+]
Standard InChI: InChI=1S/C11H6Cl2F4O2.Na/c12-6-1-5(2-7(13)3-6)8(18)4-9(19)11(16,17)10(14)15;/h1-4,10,18H;/q;+1/p-1/b8-4-;
Standard InChI Key: VZVKOJGVFUDZCC-ZYFYRQFPSA-M
Associated Targets(non-human)
Stomoxys calcitrans 84 Activities
Calliphoridae 33 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 317.06 | Molecular Weight (Monoisotopic): 315.9681 | AlogP: 4.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.44 | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 1.68 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.51 | Np Likeness Score: -0.59 |
References
| 1. Crouse GD, McGowan MJ, Boisvenue RJ.. (1989) Polyfluoro 1,3-diketones as systemic insecticides., 32 (9): [PMID:2769686] [10.1021/jm00129a021] |
Source
Source(1):