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ID: ALA2288800
Max Phase: Preclinical
Molecular Formula: C21H22N2O3
Molecular Weight: 350.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(\c1cc(C)no1)c1ccccc1COc1cc(C)ccc1C
Standard InChI: InChI=1S/C21H22N2O3/c1-14-9-10-15(2)19(11-14)25-13-17-7-5-6-8-18(17)21(23-24-4)20-12-16(3)22-26-20/h5-12H,13H2,1-4H3/b23-21-
Standard InChI Key: QYNVTCIYDCILBS-LNVKXUELSA-N
Associated Targets(non-human)
Pyricularia oryzae 1832 Activities
Puccinia coronata 20 Activities
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Botrytis cinerea 4183 Activities
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Blumeria graminis f. sp. tritici 444 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: 350.42 | Molecular Weight (Monoisotopic): 350.1630 | AlogP: 4.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.85 | 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: 0.48 | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -1.30 |
References
| 1. KAI H, ICHIBA T, MIKI N, TAKASE A, MASUKO M. (1999) Synthesis and Fungicidal Activities of [2-(2, 5-Dimethylphenoxymethyl)--methoxyiminobenzyl]-isoxazole Derivatives, 24 (2): [10.1584/jpestics.24.130] |
Source
Source(1):