| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA302553
Max Phase: Preclinical
Molecular Formula: C12H4F9NaO2
Molecular Weight: 352.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C(\[O-])c1ccc(F)c(F)c1)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
Standard InChI: InChI=1S/C12H5F9O2.Na/c13-6-2-1-5(3-7(6)14)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: QMABEQATORPTCR-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: 352.15 | Molecular Weight (Monoisotopic): 352.0146 | AlogP: 4.27 | #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: 4.22 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: -0.86 |
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):