| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267451
Max Phase: Preclinical
Molecular Formula: C16H13NO3
Molecular Weight: 267.28
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2coc3ccccc3c2=O)cc1N
Standard InChI: InChI=1S/C16H13NO3/c1-19-15-7-6-10(8-13(15)17)12-9-20-14-5-3-2-4-11(14)16(12)18/h2-9H,17H2,1H3
Standard InChI Key: FMDVICPTGUSZQW-UHFFFAOYSA-N
Associated Targets(non-human)
Aryl hydrocarbon receptor 8 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 267.28 | Molecular Weight (Monoisotopic): 267.0895 | AlogP: 3.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.62 | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: 0.29 |
References
| 1. Lin L, Dai Y, Xia Y.. (2022) An overview of aryl hydrocarbon receptor ligands in the Last two decades (2002-2022): A medicinal chemistry perspective., 244 [PMID:36274276] [10.1016/j.ejmech.2022.114845] |
Source
Source(1):