| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266911
Max Phase: Preclinical
Molecular Formula: C20H17ClFN3O3
Molecular Weight: 401.83
Associated Items:
Representations
Canonical SMILES: CC(CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O
Standard InChI: InChI=1S/C20H17ClFN3O3/c1-12(11-26)23-19(27)17-10-18(13-5-7-14(21)8-6-13)24-25(20(17)28)16-4-2-3-15(22)9-16/h2-10,12,26H,11H2,1H3,(H,23,27)
Standard InChI Key: RFGRNBWAUZSMBN-UHFFFAOYSA-N
Associated Targets(Human)
Aryl hydrocarbon receptor 1071 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: 401.83 | Molecular Weight (Monoisotopic): 401.0942 | AlogP: 2.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.07 | CX Basic pKa: | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -1.92 |
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):