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ID: ALA2287745
Max Phase: Preclinical
Molecular Formula: C20H17F3N2O2
Molecular Weight: 374.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(COc2nnc(C)cc2-c2cccc(C(F)(F)F)c2)cc1
Standard InChI: InChI=1S/C20H17F3N2O2/c1-13-10-18(15-4-3-5-16(11-15)20(21,22)23)19(25-24-13)27-12-14-6-8-17(26-2)9-7-14/h3-11H,12H2,1-2H3
Standard InChI Key: XMUZZGSVWAAAGT-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
| 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: 374.36 | Molecular Weight (Monoisotopic): 374.1242 | AlogP: 5.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.83 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -1.03 |
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):