| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2288391
Max Phase: Preclinical
Molecular Formula: C7H9F3N4O2
Molecular Weight: 238.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])/N=C1\NCCN1CCC(F)=C(F)F
Standard InChI: InChI=1S/C7H9F3N4O2/c8-5(6(9)10)1-3-13-4-2-11-7(13)12-14(15)16/h1-4H2,(H,11,12)
Standard InChI Key: VIQQQERGWBCROS-UHFFFAOYSA-N
Associated Targets(non-human)
Aulacophora femoralis 26 Activities
Spodoptera litura 1708 Activities
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Myzus persicae 1112 Activities
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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 |
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Properties
| Molecular Weight: 238.17 | Molecular Weight (Monoisotopic): 238.0678 | AlogP: 0.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.77 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.05 | CX LogD: -0.05 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.58 | Np Likeness Score: -0.87 |
References
| 1. Kagabu S. (2008) Pharmacophore of neonicotinoid insecticides, 33 (1): [10.1584/jpestics.R07-05] |
Source
Source(1):