| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2287674
Max Phase: Preclinical
Molecular Formula: C22H13Cl3F5N3O3
Molecular Weight: 568.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)c1c(F)cccc1F)C(=O)N(C)c1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1
Standard InChI: InChI=1S/C22H13Cl3F5N3O3/c1-32(21(35)33(2)20(34)17-15(26)4-3-5-16(17)27)11-7-12(23)18(13(24)8-11)36-19-14(25)6-10(9-31-19)22(28,29)30/h3-9H,1-2H3
Standard InChI Key: KFHOXPKBALTWOP-UHFFFAOYSA-N
Associated Targets(non-human)
Daphnia magna 43 Activities
Plutella xylostella 1838 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 |
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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: 568.71 | Molecular Weight (Monoisotopic): 566.9943 | AlogP: 7.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.12 | CX LogP: 6.66 | CX LogD: 6.66 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -1.29 |
References
| 1. KOYANAGI T, MORITA M, FUJII Y. (1998) Synthesis and Insecticidal Activity of Alkylated N-Benzoyl-N-Phenylureas and Their Toxicity to Aquatic Invertebrate, 23 (3): [10.1584/jpestics.23.250] |
Source
Source(1):