| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269910
Max Phase: Preclinical
Molecular Formula: C18H13FN2O2
Molecular Weight: 308.31
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(F)cc1)c1cc2cccc3c2n(c1=O)CC3
Standard InChI: InChI=1S/C18H13FN2O2/c19-13-4-6-14(7-5-13)20-17(22)15-10-12-3-1-2-11-8-9-21(16(11)12)18(15)23/h1-7,10H,8-9H2,(H,20,22)
Standard InChI Key: NQJRDSPPDLFGOL-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: 308.31 | Molecular Weight (Monoisotopic): 308.0961 | AlogP: 2.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -1.45 |
References
| 1. Sabnis RW.. (2023) Novel Aryl Hydrocarbon Receptor Agonists for Treating Psoriasis., 14 (6): [PMID:37312860] [10.1021/acsmedchemlett.3c00177] |
Source
Source(1):