| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269105
Max Phase: Preclinical
Molecular Formula: C9H7NO5
Molecular Weight: 209.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2c(c1)OCC(=O)N2O
Standard InChI: InChI=1S/C9H7NO5/c11-8-4-15-7-3-5(9(12)13)1-2-6(7)10(8)14/h1-3,14H,4H2,(H,12,13)
Standard InChI Key: ZFXZNEBXVMYAIB-UHFFFAOYSA-N
Associated Targets(non-human)
Rhopalosiphum padi 121 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 209.16 | Molecular Weight (Monoisotopic): 209.0324 | AlogP: 0.50 | #Rotatable Bonds: 1 |
| Polar Surface Area: 87.07 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.80 | CX Basic pKa: | CX LogP: 0.05 | CX LogD: -3.27 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.66 | Np Likeness Score: -0.15 |
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] |
Source
Source(1):