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ID: ALA2288554
Max Phase: Preclinical
Molecular Formula: C16H15N3O5
Molecular Weight: 329.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)/C(=N/OC)c1ccccc1Oc1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C16H15N3O5/c1-17-16(20)15(18-23-2)11-7-3-5-9-13(11)24-14-10-6-4-8-12(14)19(21)22/h3-10H,1-2H3,(H,17,20)/b18-15+
Standard InChI Key: YWIMKKODSDZNIR-OBGWFSINSA-N
Associated Targets(non-human)
Pyricularia oryzae 1832 Activities
Pseudoperonospora cubensis 1623 Activities
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Botrytis cinerea 4183 Activities
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Podosphaera fuliginea 1057 Activities
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Thanatephorus cucumeris 609 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: 329.31 | Molecular Weight (Monoisotopic): 329.1012 | AlogP: 2.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.94 | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: -0.91 |
References
| 1. KATAOKA T, HAYASE Y, MASUKO M, NIIKAWA M, ICHINARI M, TAKENAKA H, TANIMOTO N, HAYASHI Y, TAKEDA R. (1998) Synthesis and Fungicidal Activities of Phenoxyphenyl Alkoxyiminoacetamide Derivatives, 23 (2): [10.1584/jpestics.23.95] |
Source
Source(1):