| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289699
Max Phase: Preclinical
Molecular Formula: C18H11N3
Molecular Weight: 269.31
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)Nc1nc3ccccc3c3ccnc-2c13
Standard InChI: InChI=1S/C18H11N3/c1-3-7-14-11(5-1)12-9-10-19-17-13-6-2-4-8-15(13)21-18(20-14)16(12)17/h1-10H,(H,20,21)
Standard InChI Key: HMTOGOKFHJKDBP-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: 269.31 | Molecular Weight (Monoisotopic): 269.0953 | AlogP: 4.51 | #Rotatable Bonds: 0 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.30 | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.42 | Np Likeness Score: -0.04 |
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):