| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2251563
Max Phase: Preclinical
Molecular Formula: C16H14ClNO2
Molecular Weight: 287.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)Nc2ccccc2Cl)cc1
Standard InChI: InChI=1S/C16H14ClNO2/c1-20-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17/h2-11H,1H3,(H,18,19)/b11-8+
Standard InChI Key: PUXWTANIEOEJMN-DHZHZOJOSA-N
Associated Targets(non-human)
Radish 446 Activities
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: 287.75 | Molecular Weight (Monoisotopic): 287.0713 | AlogP: 4.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.99 | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -1.03 |
References
| 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] |
Source
Source(1):