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ID: ALA2287669
Max Phase: Preclinical
Molecular Formula: C15H11ClF2N2O2
Molecular Weight: 324.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C15H11ClF2N2O2/c1-20(10-7-5-9(16)6-8-10)15(22)19-14(21)13-11(17)3-2-4-12(13)18/h2-8H,1H3,(H,19,21,22)
Standard InChI Key: VAQGVRRABYVHFH-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: 324.71 | Molecular Weight (Monoisotopic): 324.0477 | AlogP: 3.60 | #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: 8.93 | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -1.79 |
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):