ID: ALA5271453
Chembl Id: CHEMBL5271453
Max Phase: Preclinical
Molecular Formula: C20H14F6N4O4
Molecular Weight: 488.34
Associated Items:
Canonical SMILES: O=C(NCC(O)C(F)(F)F)c1cc(-c2ccc(OC(F)(F)F)cc2)nn(-c2cccnc2)c1=O
Standard InChI: InChI=1S/C20H14F6N4O4/c21-19(22,23)16(31)10-28-17(32)14-8-15(11-3-5-13(6-4-11)34-20(24,25)26)29-30(18(14)33)12-2-1-7-27-9-12/h1-9,16,31H,10H2,(H,28,32)
Standard InChI Key: RABNJRDCQVHCQF-UHFFFAOYSA-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: 488.34 | Molecular Weight (Monoisotopic): 488.0919 | AlogP: 2.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.99 | CX Basic pKa: 3.83 | CX LogP: 2.78 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.52 | Np Likeness Score: -1.38 |
| 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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