| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266474
Max Phase: Preclinical
Molecular Formula: C22H20N4O5S2
Molecular Weight: 484.56
Associated Items:
Representations
Canonical SMILES: CCc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
Standard InChI: InChI=1S/C22H20N4O5S2/c1-2-14-7-9-15(10-8-14)33(30,31)26(12-20(27)28)18-11-19(32-22-23-13-24-25-22)21(29)17-6-4-3-5-16(17)18/h3-11,13,29H,2,12H2,1H3,(H,27,28)(H,23,24,25)
Standard InChI Key: GLBNYVBXLWVPJK-UHFFFAOYSA-N
Associated Targets(Human)
Kelch-like ECH-associated protein 1 1736 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: 484.56 | Molecular Weight (Monoisotopic): 484.0875 | AlogP: 3.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 136.48 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.92 | CX Basic pKa: 0.60 | CX LogP: 4.29 | CX LogD: -0.37 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -1.25 |
References
| 1. Mou Y, Wen S, Li YX, Gao XX, Zhang X, Jiang ZY.. (2020) Recent progress in Keap1-Nrf2 protein-protein interaction inhibitors., 202 [PMID:32668381] [10.1016/j.ejmech.2020.112532] |
Source
Source(1):