| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275365
Max Phase: Preclinical
Molecular Formula: C16H12FN3O2
Molecular Weight: 297.29
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c(C(=O)Nc2ccc(F)cn2)cc2ccccc21
Standard InChI: InChI=1S/C16H12FN3O2/c1-20-13-5-3-2-4-10(13)8-12(16(20)22)15(21)19-14-7-6-11(17)9-18-14/h2-9H,1H3,(H,18,19,21)
Standard InChI Key: USMHHRBHRVVHFH-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: 297.29 | Molecular Weight (Monoisotopic): 297.0914 | AlogP: 2.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.84 | CX Basic pKa: 1.37 | CX LogP: 2.00 | CX LogD: 2.00 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.66 |
References
| 1. Sabnis RW.. (2023) Novel Aryl Hydrocarbon Receptor Agonists for Treating Psoriasis., 14 (6): [PMID:37312860] [10.1021/acsmedchemlett.3c00177] |
Source
Source(1):