| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2230061
Max Phase: Preclinical
Molecular Formula: C17H16N4O4
Molecular Weight: 340.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(/C=N/CCC/N=C/c2cccc([N+](=O)[O-])c2)c1
Standard InChI: InChI=1S/C17H16N4O4/c22-20(23)16-6-1-4-14(10-16)12-18-8-3-9-19-13-15-5-2-7-17(11-15)21(24)25/h1-2,4-7,10-13H,3,8-9H2/b18-12+,19-13+
Standard InChI Key: BNRJDAHWNVAPAO-KLCVKJMQSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 340.34 | Molecular Weight (Monoisotopic): 340.1172 | AlogP: 3.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.14 | CX LogP: 3.61 | CX LogD: 3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: -0.83 |
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):