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ID: ALA2269102
Max Phase: Preclinical
Molecular Formula: C9H9NO4
Molecular Weight: 195.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)OCC(=O)N2O
Standard InChI: InChI=1S/C9H9NO4/c1-13-6-2-3-7-8(4-6)14-5-9(11)10(7)12/h2-4,12H,5H2,1H3
Standard InChI Key: AFMLVQPDSTZQOF-UHFFFAOYSA-N
Associated Targets(non-human)
Echinochloa crus-galli 3685 Activities
Rhopalosiphum padi 121 Activities
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Staphylococcus aureus 210822 Activities
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Candida albicans 78123 Activities
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Escherichia coli 133304 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: 195.17 | Molecular Weight (Monoisotopic): 195.0532 | AlogP: 0.81 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.19 | CX Basic pKa: | CX LogP: 0.23 | CX LogD: 0.17 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.67 | Np Likeness Score: -0.12 |
References
| 1. Bravo HR, Copaja SV, Argandoña VH.. (2004) Chemical basis for the antifeedant activity of natural hydroxamic acids and related compounds., 52 (9): [PMID:15113164] [10.1021/jf030766t] |
| 2. Macías FA, Chinchilla N, Varela RM, Molinillo JM, Marín D, de Siqueira JM.. (2009) Aromatic-ring-functionalised benzoxazinones in the system Oryza sativa-Echinochloa crus-galli as biorational herbicide models., 65 (10): [PMID:19551813] [10.1002/ps.1799] |
| 3. de Bruijn WJC, Hageman JA, Araya-Cloutier C, Gruppen H, Vincken JP.. (2018) QSAR of 1,4-benzoxazin-3-one antimicrobials and their drug design perspectives., 26 (23-24): [PMID:30471830] [10.1016/j.bmc.2018.11.016] |
Source
Source(1):