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ID: ALA2287902
Max Phase: Preclinical
Molecular Formula: C18H16N2O3
Molecular Weight: 308.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)COc1cc(-c2ccccc2)no1)c1ccccc1
Standard InChI: InChI=1S/C18H16N2O3/c1-20(15-10-6-3-7-11-15)17(21)13-22-18-12-16(19-23-18)14-8-4-2-5-9-14/h2-12H,13H2,1H3
Standard InChI Key: WGILRTVVXPBFGO-UHFFFAOYSA-N
Associated Targets(non-human)
Amaranthus viridis 153 Activities
Persicaria lapathifolia 57 Activities
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Digitaria ciliaris 285 Activities
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Echinochloa crus-galli 3685 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: 308.34 | Molecular Weight (Monoisotopic): 308.1161 | AlogP: 3.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.62 | CX Basic pKa: | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.46 |
References
| 1. KAI H, HORITA Y, MIKI N, IDE K, TAKASE A. (1998) Synthesis and Herbicidal Activities of 2-(5-Isoxazolyloxy)-acetamide Derivatives, 23 (3): [10.1584/jpestics.23.255] |
Source
Source(1):