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ID: ALA2253303
Max Phase: Preclinical
Molecular Formula: C18H13BrF3N3
Molecular Weight: 408.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cccc(C(F)(F)F)c2)c(Nc2cccc(Br)c2)nn1
Standard InChI: InChI=1S/C18H13BrF3N3/c1-11-8-16(12-4-2-5-13(9-12)18(20,21)22)17(25-24-11)23-15-7-3-6-14(19)10-15/h2-10H,1H3,(H,23,25)
Standard InChI Key: UPKBJDAXGSVBCO-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: 408.22 | Molecular Weight (Monoisotopic): 407.0245 | AlogP: 5.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.02 | CX LogP: 5.24 | CX LogD: 5.24 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.41 |
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):