| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270280
Max Phase: Preclinical
Molecular Formula: C14H14FN3O2S
Molecular Weight: 307.35
Associated Items:
Representations
Canonical SMILES: CC1CCc2c1cc(C(=O)Nc1ncc(F)s1)c(=O)n2C
Standard InChI: InChI=1S/C14H14FN3O2S/c1-7-3-4-10-8(7)5-9(13(20)18(10)2)12(19)17-14-16-6-11(15)21-14/h5-7H,3-4H2,1-2H3,(H,16,17,19)
Standard InChI Key: GOMJNZWOVBQSFV-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: 307.35 | Molecular Weight (Monoisotopic): 307.0791 | AlogP: 2.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.75 | CX Basic pKa: | CX LogP: 1.71 | CX LogD: 1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.93 | Np Likeness Score: -1.05 |
References
| 1. Sabnis RW.. (2023) Novel AHR Agonists for Treating Psoriasis., 14 (5): [PMID:37197478] [10.1021/acsmedchemlett.3c00120] |
Source
Source(1):