| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2230053
Max Phase: Preclinical
Molecular Formula: C13H7Cl3N2O2
Molecular Weight: 329.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(/C=N/c2cc(Cl)c(Cl)cc2Cl)c1
Standard InChI: InChI=1S/C13H7Cl3N2O2/c14-10-5-12(16)13(6-11(10)15)17-7-8-2-1-3-9(4-8)18(19)20/h1-7H/b17-7+
Standard InChI Key: IBYKVXQNDIEBCR-REZTVBANSA-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 |
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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: 329.57 | Molecular Weight (Monoisotopic): 327.9573 | AlogP: 5.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.06 | CX LogP: 5.60 | CX LogD: 5.60 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.33 | Np Likeness Score: -1.67 |
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):