| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2286158
Max Phase: Preclinical
Molecular Formula: C20H20ClN3O2
Molecular Weight: 369.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(\c1ccccc1COc1ccc(Cl)cc1C)c1nccn1C
Standard InChI: InChI=1S/C20H20ClN3O2/c1-14-12-16(21)8-9-18(14)26-13-15-6-4-5-7-17(15)19(23-25-3)20-22-10-11-24(20)2/h4-12H,13H2,1-3H3/b23-19+
Standard InChI Key: NECNLQYUBKYFLV-FCDQGJHFSA-N
Associated Targets(non-human)
Botrytis cinerea 4183 Activities
Podosphaera fuliginea 1057 Activities
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Pseudoperonospora cubensis 1623 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: 369.85 | Molecular Weight (Monoisotopic): 369.1244 | AlogP: 4.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 48.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.63 | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -1.37 |
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] |
| 2. KAI H, ICHIBA T, TAKASE A, MASUKO M. (2000) Synthesis and Fungicidal Activities of Heterocyclic Compounds Having -Methoxyimino-2-phenoxymethylbenzyl Group, 25 (1): [10.1584/jpestics.25.24] |
Source
Source(1):