| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289395
Max Phase: Preclinical
Molecular Formula: C22H20F3N3O3
Molecular Weight: 431.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(OC(F)(F)F)cc1
Standard InChI: InChI=1S/C22H20F3N3O3/c1-14-12-20(31-28-14)21(29-3)19-7-5-4-6-17(19)13-26-27-15(2)16-8-10-18(11-9-16)30-22(23,24)25/h4-13,21H,1-3H3/b26-13+,27-15+
Standard InChI Key: DLYHTAVRRGJXTQ-VXEJUVPYSA-N
Associated Targets(non-human)
Pseudoperonospora cubensis 1623 Activities
Podosphaera fuliginea 1057 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 431.41 | Molecular Weight (Monoisotopic): 431.1457 | AlogP: 5.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.39 | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -1.17 |
References
| 1. KAI H, ICHIBA T, OHTSUKA T, TAKASE A, MASUKO M. (2000) Synthesis and Fungicidal Activities of (-Methoxybenzyl) isoxazoles, 25 (3): [10.1584/jpestics.25.240] |
Source
Source(1):