ID: ALA5281742
Chembl Id: CHEMBL5281742
Max Phase: Preclinical
Molecular Formula: C20H17F3N4O3
Molecular Weight: 418.38
Associated Items:
Canonical SMILES: C[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1
Standard InChI: InChI=1S/C20H17F3N4O3/c1-12(11-28)25-19(29)17-9-16(26-18(27-17)14-3-2-8-24-10-14)13-4-6-15(7-5-13)30-20(21,22)23/h2-10,12,28H,11H2,1H3,(H,25,29)/t12-/m0/s1
Standard InChI Key: CSSGBPKFVJOAIZ-LBPRGKRZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 418.38 | Molecular Weight (Monoisotopic): 418.1253 | AlogP: 3.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.84 | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.34 |
| 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] |
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