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ID: ALA2287937
Max Phase: Preclinical
Molecular Formula: C15H15F3N2O4
Molecular Weight: 344.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N(C)C(=O)COc2onc(C(F)(F)F)c2C)cc1
Standard InChI: InChI=1S/C15H15F3N2O4/c1-9-13(15(16,17)18)19-24-14(9)23-8-12(21)20(2)10-4-6-11(22-3)7-5-10/h4-7H,8H2,1-3H3
Standard InChI Key: XRUBJFFXDJLMBJ-UHFFFAOYSA-N
Associated Targets(non-human)
Amaranthus viridis 153 Activities
Digitaria ciliaris 285 Activities
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Echinochloa crus-galli 3685 Activities
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Persicaria lapathifolia 57 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: 344.29 | Molecular Weight (Monoisotopic): 344.0984 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.63 | CX Basic pKa: | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -1.43 |
References
| 1. KAI H, HORITA Y, MIKI N, IDE K, TAKASE A. (1998) Synthesis and Herbicidal Activities of 2-(5-Isoxazolyloxy)-acetamide Derivatives, 23 (3): [10.1584/jpestics.23.255] |
Source
Source(1):