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ID: ALA2288812
Max Phase: Preclinical
Molecular Formula: C22H24N2O3
Molecular Weight: 364.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C(\Cc1cc(C)no1)c1ccccc1COc1cc(C)ccc1C
Standard InChI: InChI=1S/C22H24N2O3/c1-15-9-10-16(2)22(11-15)26-14-18-7-5-6-8-20(18)21(24-25-4)13-19-12-17(3)23-27-19/h5-12H,13-14H2,1-4H3/b24-21+
Standard InChI Key: NWLBYJRGWZHOKK-DARPEHSRSA-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: 4.77 | #Rotatable Bonds: 7 |
| 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: 2.76 | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.21 |
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):