| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280174
Max Phase: Preclinical
Molecular Formula: C25H27Cl3FN7
Molecular Weight: 441.51
Associated Items:
Representations
Canonical SMILES: CC(C)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12.Cl.Cl.Cl
Standard InChI: InChI=1S/C25H24FN7.3ClH/c1-14(2)20-13-28-33-24(20)31-23(15-9-16(26)12-27-11-15)32-25(33)29-17-7-8-22-19(10-17)18-5-3-4-6-21(18)30-22;;;/h3-6,9,11-14,17,30H,7-8,10H2,1-2H3,(H,29,31,32);3*1H/t17-;;;/m1.../s1
Standard InChI Key: SRGGKFXUJGRKIJ-NMRXSTGRSA-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: 441.51 | Molecular Weight (Monoisotopic): 441.2077 | AlogP: 4.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.71 | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.28 |
References
| 1. 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):