| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280290
Max Phase: Preclinical
Molecular Formula: C18H16N2O3
Molecular Weight: 308.34
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2cc3ccccc3n(C)c2=O)cc1
Standard InChI: InChI=1S/C18H16N2O3/c1-20-16-6-4-3-5-12(16)11-15(18(20)22)17(21)19-13-7-9-14(23-2)10-8-13/h3-11H,1-2H3,(H,19,21)
Standard InChI Key: VOVITHMCNDEBJU-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: 308.34 | Molecular Weight (Monoisotopic): 308.1161 | AlogP: 2.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.81 | CX Basic pKa: | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: -1.17 |
References
| 1. Sabnis RW.. (2023) Novel Aryl Hydrocarbon Receptor Agonists for Treating Psoriasis., 14 (6): [PMID:37312860] [10.1021/acsmedchemlett.3c00177] |
Source
Source(1):