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ID: ALA2287910
Max Phase: Preclinical
Molecular Formula: C16H17F3N2O3
Molecular Weight: 342.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(C(=O)COc1onc(C(F)(F)F)c1C)c1ccccc1
Standard InChI: InChI=1S/C16H17F3N2O3/c1-3-9-21(12-7-5-4-6-8-12)13(22)10-23-15-11(2)14(20-24-15)16(17,18)19/h4-8H,3,9-10H2,1-2H3
Standard InChI Key: XXELLHQECAAFIG-UHFFFAOYSA-N
Associated Targets(non-human)
Echinochloa crus-galli 3685 Activities
Digitaria ciliaris 285 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: 342.32 | Molecular Weight (Monoisotopic): 342.1191 | AlogP: 3.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.60 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -1.66 |
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):