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ID: ALA2288808
Max Phase: Preclinical
Molecular Formula: C22H24N2O3
Molecular Weight: 364.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(\c1ccccc1COc1cc(C)ccc1C)c1c(C)noc1C
Standard InChI: InChI=1S/C22H24N2O3/c1-14-10-11-15(2)20(12-14)26-13-18-8-6-7-9-19(18)22(24-25-5)21-16(3)23-27-17(21)4/h6-12H,13H2,1-5H3/b24-22+
Standard InChI Key: SGMZGGOXWYVRFB-ZNTNEXAZSA-N
Associated Targets(non-human)
Blumeria graminis f. sp. tritici 444 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: 364.45 | Molecular Weight (Monoisotopic): 364.1787 | AlogP: 4.89 | #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: 1.34 | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: -1.28 |
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):