ID: ALA2251544
Max Phase: Preclinical
Molecular Formula: C15H11ClN2O3
Molecular Weight: 302.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1cccc(Cl)c1)Nc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C15H11ClN2O3/c16-12-3-1-2-11(10-12)4-9-15(19)17-13-5-7-14(8-6-13)18(20)21/h1-10H,(H,17,19)/b9-4+
Standard InChI Key: BPKFRLNHVIQVII-RUDMXATFSA-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: 302.72 | Molecular Weight (Monoisotopic): 302.0458 | AlogP: 3.90 | #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: 13.34 | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -1.54 |
| 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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