| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2230051
Max Phase: Preclinical
Molecular Formula: C13H9FN2O2
Molecular Weight: 244.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(/C=N/c2ccccc2F)c1
Standard InChI: InChI=1S/C13H9FN2O2/c14-12-6-1-2-7-13(12)15-9-10-4-3-5-11(8-10)16(17)18/h1-9H/b15-9+
Standard InChI Key: IEVXEDLEQKWXFQ-OQLLNIDSSA-N
Associated Targets(non-human)
Macrophomina phaseolina 474 Activities
Athelia rolfsii 768 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 244.22 | Molecular Weight (Monoisotopic): 244.0648 | AlogP: 3.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.47 | Np Likeness Score: -1.99 |
References
| 1. Aggarwal N, Kumar R, Dureja P, Rawat DS.. (2009) Schiff bases as potential fungicides and nitrification inhibitors., 57 (18): [PMID:19702271] [10.1021/jf902035w] |
Source
Source(1):