| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2287673
Max Phase: Preclinical
Molecular Formula: C22H13Cl2F5N2O3
Molecular Weight: 519.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)c(Cl)c1
Standard InChI: InChI=1S/C22H13Cl2F5N2O3/c1-31(21(33)30-20(32)19-15(25)3-2-4-16(19)26)12-6-8-18(14(24)10-12)34-17-7-5-11(9-13(17)23)22(27,28)29/h2-10H,1H3,(H,30,32,33)
Standard InChI Key: LMOHMKCPSMWXEC-UHFFFAOYSA-N
Associated Targets(non-human)
Daphnia magna 43 Activities
Plutella xylostella 1838 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 |
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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: 519.25 | Molecular Weight (Monoisotopic): 518.0223 | AlogP: 7.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.93 | CX Basic pKa: | CX LogP: 6.46 | CX LogD: 6.44 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -1.50 |
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):