ID: ALA2288390
Chembl Id: CHEMBL2288390
PubChem CID: 136224130
Max Phase: Preclinical
Molecular Formula: C6H9F3N4O2
Molecular Weight: 226.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])/N=C1\NCCN1CCC(F)(F)F
Standard InChI: InChI=1S/C6H9F3N4O2/c7-6(8,9)1-3-12-4-2-10-5(12)11-13(14)15/h1-4H2,(H,10,11)
Standard InChI Key: CIQRYHXNVWJWCB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 226.16 | Molecular Weight (Monoisotopic): 226.0678 | AlogP: 0.39 | #Rotatable Bonds: 3 |
| 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: 1.06 | CX LogD: 1.06 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.56 | Np Likeness Score: -1.00 |
| 1. Kagabu S. (2008) Pharmacophore of neonicotinoid insecticides, 33 (1): [10.1584/jpestics.R07-05] |
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