| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289396
Max Phase: Preclinical
Molecular Formula: C21H19Cl2N3O2
Molecular Weight: 416.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C21H19Cl2N3O2/c1-13-10-20(28-26-13)21(27-3)18-7-5-4-6-15(18)12-24-25-14(2)17-9-8-16(22)11-19(17)23/h4-12,21H,1-3H3/b24-12+,25-14+
Standard InChI Key: UZKHASGTFIAKOX-OEIKEGJISA-N
Associated Targets(non-human)
Pseudoperonospora cubensis 1623 Activities
Podosphaera fuliginea 1057 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: 416.31 | Molecular Weight (Monoisotopic): 415.0854 | AlogP: 5.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.39 | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: -1.31 |
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):