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ID: ALA2288343
Max Phase: Preclinical
Molecular Formula: C16H16ClN3O3
Molecular Weight: 333.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)/C(=N/OC)c1ccccc1COc1cccnc1Cl
Standard InChI: InChI=1S/C16H16ClN3O3/c1-18-16(21)14(20-22-2)12-7-4-3-6-11(12)10-23-13-8-5-9-19-15(13)17/h3-9H,10H2,1-2H3,(H,18,21)/b20-14+
Standard InChI Key: QMSDYQZJKWUYHW-XSFVSMFZSA-N
Associated Targets(non-human)
Blumeria graminis f. sp. tritici 444 Activities
Pyricularia oryzae 1832 Activities
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Pseudoperonospora cubensis 1623 Activities
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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: 333.77 | Molecular Weight (Monoisotopic): 333.0880 | AlogP: 2.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.15 | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: -0.86 |
References
| 1. TAKENAKA H, HAYASE Y, HASEGAWA R, ICHIBA T, MASUKO M, MURABAYASHI A, TAKEDA R. (1998) Structure and Fungicidal Activities of 2-Methoxyimino-N-methyl-2-[2-(substituted pyridyloxymethyl)phenyl]acetamide Derivatives, 23 (4): [10.1584/jpestics.23.379] |
Source
Source(1):