| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284079
Max Phase: Preclinical
Molecular Formula: C18H20N2O2
Molecular Weight: 296.37
Associated Items:
Representations
Canonical SMILES: C[C@H]1CCc2c(cc(C(=O)Nc3ccccc3)c(=O)n2C)C1
Standard InChI: InChI=1S/C18H20N2O2/c1-12-8-9-16-13(10-12)11-15(18(22)20(16)2)17(21)19-14-6-4-3-5-7-14/h3-7,11-12H,8-10H2,1-2H3,(H,19,21)/t12-/m0/s1
Standard InChI Key: DDJPUVBPORKUQG-LBPRGKRZSA-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: 296.37 | Molecular Weight (Monoisotopic): 296.1525 | AlogP: 2.76 | #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: 13.30 | CX Basic pKa: | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: -1.04 |
References
| 1. Sabnis RW.. (2023) Novel AHR Agonists for Treating Psoriasis., 14 (5): [PMID:37197478] [10.1021/acsmedchemlett.3c00120] |
Source
Source(1):