ID: ALA2251555
Max Phase: Preclinical
Molecular Formula: C15H12ClNO
Molecular Weight: 257.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1cccc(Cl)c1)Nc1ccccc1
Standard InChI: InChI=1S/C15H12ClNO/c16-13-6-4-5-12(11-13)9-10-15(18)17-14-7-2-1-3-8-14/h1-11H,(H,17,18)/b10-9+
Standard InChI Key: FCWLPQWRAKGOGU-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: 257.72 | Molecular Weight (Monoisotopic): 257.0607 | AlogP: 3.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -1.19 |
| 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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