| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267667
Max Phase: Preclinical
Molecular Formula: C21H15N3O
Molecular Weight: 325.37
Associated Items:
Representations
Canonical SMILES: O=c1c(Cc2c[nH]c3ccccc23)nccc2c1[nH]c1ccccc12
Standard InChI: InChI=1S/C21H15N3O/c25-21-19(11-13-12-23-17-7-3-1-5-14(13)17)22-10-9-16-15-6-2-4-8-18(15)24-20(16)21/h1-10,12,23-24H,11H2
Standard InChI Key: KGUBPZOIQSHIRX-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: 325.37 | Molecular Weight (Monoisotopic): 325.1215 | AlogP: 4.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.56 | CX Basic pKa: 0.37 | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 5 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: 0.08 |
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):