ID: ALA2251545
Max Phase: Preclinical
Molecular Formula: C16H14N2O4
Molecular Weight: 298.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
Standard InChI: InChI=1S/C16H14N2O4/c1-22-15-9-2-12(3-10-15)4-11-16(19)17-13-5-7-14(8-6-13)18(20)21/h2-11H,1H3,(H,17,19)/b11-4+
Standard InChI Key: ZOFMPEPWWRZOGC-NYYWCZLTSA-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: 298.30 | Molecular Weight (Monoisotopic): 298.0954 | AlogP: 3.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.34 | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -1.08 |
| 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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