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ID: ALA2288009
Max Phase: Preclinical
Molecular Formula: C18H12BrF3N2O
Molecular Weight: 409.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cccc(C(F)(F)F)c2)c(Oc2ccc(Br)cc2)nn1
Standard InChI: InChI=1S/C18H12BrF3N2O/c1-11-9-16(12-3-2-4-13(10-12)18(20,21)22)17(24-23-11)25-15-7-5-14(19)6-8-15/h2-10H,1H3
Standard InChI Key: QAVVJNSDYGGRDF-UHFFFAOYSA-N
Associated Targets(non-human)
Amaranthus retroflexus 1838 Activities
Brassica rapa subsp. oleifera 1696 Activities
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Digitaria 171 Activities
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Echinochloa crus-galli 3685 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: 409.20 | Molecular Weight (Monoisotopic): 408.0085 | AlogP: 6.03 | #Rotatable Bonds: 3 |
| 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: 2.54 | CX LogP: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -1.20 |
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):