| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289648
Max Phase: Preclinical
Molecular Formula: C21H21N3O2
Molecular Weight: 347.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccccc1
Standard InChI: InChI=1S/C21H21N3O2/c1-15-13-20(26-24-15)21(25-3)19-12-8-7-11-18(19)14-22-23-16(2)17-9-5-4-6-10-17/h4-14,21H,1-3H3/b22-14+,23-16+
Standard InChI Key: UNTXOTQGYZOLPB-SUMSNFAJSA-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: 347.42 | Molecular Weight (Monoisotopic): 347.1634 | AlogP: 4.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.98 | 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: 0.39 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -1.02 |
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):