| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289401
Max Phase: Preclinical
Molecular Formula: C22H25NO3
Molecular Weight: 351.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(c1ccccc1COc1cc(C)ccc1C)c1c(C)noc1C
Standard InChI: InChI=1S/C22H25NO3/c1-14-10-11-15(2)20(12-14)25-13-18-8-6-7-9-19(18)22(24-5)21-16(3)23-26-17(21)4/h6-12,22H,13H2,1-5H3
Standard InChI Key: VGAKLMJWCHXKKB-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: 351.45 | Molecular Weight (Monoisotopic): 351.1834 | AlogP: 5.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.36 | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -1.09 |
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):