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ID: ALA2287742
Max Phase: Preclinical
Molecular Formula: C21H19F3N2O
Molecular Weight: 372.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(COc2nnc(C)cc2-c2cccc(C(F)(F)F)c2)c1
Standard InChI: InChI=1S/C21H19F3N2O/c1-13-7-14(2)9-16(8-13)12-27-20-19(10-15(3)25-26-20)17-5-4-6-18(11-17)21(22,23)24/h4-11H,12H2,1-3H3
Standard InChI Key: JNXRWUGWWNXGJO-UHFFFAOYSA-N
Associated Targets(non-human)
Digitaria 171 Activities
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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Spirodela polyrhiza 146 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
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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: 372.39 | Molecular Weight (Monoisotopic): 372.1449 | AlogP: 5.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.83 | CX LogP: 5.62 | CX LogD: 5.62 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.04 |
References
| 1. Xu H, Zhu YQ, Zou XM, Liu B, Wang Y, Hu FZ, Yang HZ.. (2012) Synthesis and herbicidal activities of novel 3-(substituted benzyloxy or phenoxy)-6-methyl-4-(3-trifluoromethylphenyl)pyridazine derivatives., 68 (2): [PMID:22076665] [10.1002/ps.2257] |
Source
Source(1):