| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA306021
Max Phase: Preclinical
Molecular Formula: C12H4Br2F7NaO2
Molecular Weight: 473.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C(\[O-])c1cc(Br)cc(Br)c1)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
Standard InChI: InChI=1S/C12H5Br2F7O2.Na/c13-6-1-5(2-7(14)3-6)8(22)4-9(23)10(15,16)11(17,18)12(19,20)21;/h1-4,22H;/q;+1/p-1/b8-4-;
Standard InChI Key: PPDCRDQDQFEBQQ-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 |
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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: 473.96 | Molecular Weight (Monoisotopic): 471.8545 | AlogP: 5.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.32 | CX Basic pKa: | CX LogP: 5.78 | CX LogD: 3.15 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.36 | Np Likeness Score: -0.39 |
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):