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ID: ALA2287668
Max Phase: Preclinical
Molecular Formula: C15H8Cl2F4N2O2
Molecular Weight: 395.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)NC(=O)c1c(F)cccc1F)c1cc(Cl)c(F)c(Cl)c1F
Standard InChI: InChI=1S/C15H8Cl2F4N2O2/c1-23(9-5-6(16)12(20)11(17)13(9)21)15(25)22-14(24)10-7(18)3-2-4-8(10)19/h2-5H,1H3,(H,22,24,25)
Standard InChI Key: NHCFAUWWFUZGDD-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: 395.14 | Molecular Weight (Monoisotopic): 393.9899 | AlogP: 4.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.85 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 4.35 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: -1.35 |
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):