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ID: ALA2287667
Max Phase: Preclinical
Molecular Formula: C21H15BrF2N2O2
Molecular Weight: 445.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(-c2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C21H15BrF2N2O2/c1-26(21(28)25-20(27)19-17(23)3-2-4-18(19)24)16-11-7-14(8-12-16)13-5-9-15(22)10-6-13/h2-12H,1H3,(H,25,27,28)
Standard InChI Key: DJHLZEJGIJJKQF-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: 445.26 | Molecular Weight (Monoisotopic): 444.0285 | AlogP: 5.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.92 | CX Basic pKa: | CX LogP: 5.29 | CX LogD: 5.27 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -1.36 |
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):