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ID: ALA2253296
Max Phase: Preclinical
Molecular Formula: C19H16F3N3O
Molecular Weight: 359.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1Nc1nnc(C)cc1-c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C19H16F3N3O/c1-12-10-15(13-6-5-7-14(11-13)19(20,21)22)18(25-24-12)23-16-8-3-4-9-17(16)26-2/h3-11H,1-2H3,(H,23,25)
Standard InChI Key: NIIRKOFYJLPGRE-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: 359.35 | Molecular Weight (Monoisotopic): 359.1245 | AlogP: 5.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.98 | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -1.24 |
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):