ID: ALA2251553
Max Phase: Preclinical
Molecular Formula: C15H12N2O3
Molecular Weight: 268.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1
Standard InChI: InChI=1S/C15H12N2O3/c18-15(16-13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)17(19)20/h1-11H,(H,16,18)/b10-9+
Standard InChI Key: GTJRARGKGRCIBY-MDZDMXLPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 268.27 | Molecular Weight (Monoisotopic): 268.0848 | AlogP: 3.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.53 | Np Likeness Score: -1.34 |
| 1. Vishnoi S, Agrawal V, Kasana VK.. (2009) Synthesis and structure--activity relationships of substituted cinnamic acids and amide analogues: a new class of herbicides., 57 (8): [PMID:19368353] [10.1021/jf8034385] |
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