| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580482
Max Phase: Preclinical
Molecular Formula: C13H7Cl3O
Molecular Weight: 285.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(Cl)cc2c1oc1cc(Cl)cc(Cl)c12
Standard InChI: InChI=1S/C13H7Cl3O/c1-6-2-7(14)3-9-12-10(16)4-8(15)5-11(12)17-13(6)9/h2-5H,1H3
Standard InChI Key: RPMARRQIRRJWEZ-UHFFFAOYSA-N
Associated Targets(Human)
AHR Tclin Aryl hydrocarbon receptor (1071 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 285.56 | Molecular Weight (Monoisotopic): 283.9562 | AlogP: 5.85 | #Rotatable Bonds: 0 |
| Polar Surface Area: 13.14 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.48 | CX LogD: 5.48 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.50 | Np Likeness Score: -0.40 |
References
| 1. Dolciami D, Ballarotto M, Gargaro M, López-Cara LC, Fallarino F, Macchiarulo A.. (2020) Targeting Aryl hydrocarbon receptor for next-generation immunotherapies: Selective modulators (SAhRMs) versus rapidly metabolized ligands (RMAhRLs)., 185 [PMID:31727470] [10.1016/j.ejmech.2019.111842] |
| 2. Lin L, Dai Y, Xia Y.. (2022) An overview of aryl hydrocarbon receptor ligands in the Last two decades (2002-2022): A medicinal chemistry perspective., 244 [PMID:36274276] [10.1016/j.ejmech.2022.114845] |
Source
Source(1):