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ID: ALA2253307
Max Phase: Preclinical
Molecular Formula: C15H13F3N2O3
Molecular Weight: 326.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)n1nc(C)cc(-c2cccc(C(F)(F)F)c2)c1=O
Standard InChI: InChI=1S/C15H13F3N2O3/c1-3-23-14(22)20-13(21)12(7-9(2)19-20)10-5-4-6-11(8-10)15(16,17)18/h4-8H,3H2,1-2H3
Standard InChI Key: ZSRNIODVSVEXIF-UHFFFAOYSA-N
Associated Targets(non-human)
Spirodela polyrhiza 146 Activities
Digitaria 171 Activities
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Echinochloa crus-galli 3685 Activities
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Amaranthus retroflexus 1838 Activities
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Brassica rapa subsp. oleifera 1696 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: 326.27 | Molecular Weight (Monoisotopic): 326.0878 | AlogP: 3.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.19 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.32 |
References
| 1. Xu H, Hu XH, Zou XM, Liu B, Zhu YQ, Wang Y, Hu FZ, Yang HZ.. (2008) Synthesis and herbicidal activities of novel 3-N-substituted amino-6-methyl-4-(3-trifluoromethylphenyl)pyridazine derivatives., 56 (15): [PMID:18605735] [10.1021/jf800900h] |
Source
Source(1):