ID: ALA5278759
Chembl Id: CHEMBL5278759
Max Phase: Preclinical
Molecular Formula: C13H8O8
Molecular Weight: 292.20
Associated Items:
Canonical SMILES: O=C1CC(C(=O)O)c2c1oc(=O)c1cc(O)c(O)c(O)c21
Standard InChI: InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19)
Standard InChI Key: JFJWMFPFMLRLMI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 292.20 | Molecular Weight (Monoisotopic): 292.0219 | AlogP: 0.66 | #Rotatable Bonds: 1 |
| Polar Surface Area: 145.27 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.91 | CX Basic pKa: ┄ | CX LogP: 0.41 | CX LogD: -3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: 1.78 |
| 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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