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ID: ALA2289403
Max Phase: Preclinical
Molecular Formula: C21H25NO3
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(c1ccccc1COc1cc(C)ccc1C)C1CC(C)=NO1
Standard InChI: InChI=1S/C21H25NO3/c1-14-9-10-15(2)19(11-14)24-13-17-7-5-6-8-18(17)21(23-4)20-12-16(3)22-25-20/h5-11,20-21H,12-13H2,1-4H3
Standard InChI Key: NSLZEGLDZPHVFO-UHFFFAOYSA-N
Associated Targets(non-human)
Pseudoperonospora cubensis 1623 Activities
Botrytis cinerea 4183 Activities
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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: 339.44 | Molecular Weight (Monoisotopic): 339.1834 | AlogP: 4.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 40.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.82 | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -0.48 |
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):