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ID: ALA2286154
Max Phase: Preclinical
Molecular Formula: C22H21F3N4O3
Molecular Weight: 446.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(\c1ccccc1/C=N/OC(C)c1ccc(OC(F)(F)F)cc1)c1nccn1C
Standard InChI: InChI=1S/C22H21F3N4O3/c1-15(16-8-10-18(11-9-16)31-22(23,24)25)32-27-14-17-6-4-5-7-19(17)20(28-30-3)21-26-12-13-29(21)2/h4-15H,1-3H3/b27-14+,28-20+
Standard InChI Key: LRWSAFVFKVHNGG-VSICBDRASA-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: 446.43 | Molecular Weight (Monoisotopic): 446.1566 | AlogP: 4.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 70.23 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.62 | CX LogP: 5.97 | CX LogD: 5.97 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.15 |
References
| 1. KAI H, NAKAI T, TOMIDA M, KUMANO K, ICHIBA T. (2001) Synthesis and Fungicidal Activities of 2-(-Methoxyiminobenzyl)-1-methylimidazole Derivatives, 26 (2): [10.1584/jpestics.26.169] |
Source
Source(1):