| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273301
Max Phase: Preclinical
Molecular Formula: C29H27N3O8S2
Molecular Weight: 609.68
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(S(=O)(=O)Nc2cc3c(C(=O)NO)cn(S(=O)(=O)c4ccc(OCC)cc4)c3c3ccccc23)cc1
Standard InChI: InChI=1S/C29H27N3O8S2/c1-3-39-19-9-13-21(14-10-19)41(35,36)31-27-17-25-26(29(33)30-34)18-32(28(25)24-8-6-5-7-23(24)27)42(37,38)22-15-11-20(12-16-22)40-4-2/h5-18,31,34H,3-4H2,1-2H3,(H,30,33)
Standard InChI Key: RHJCLYVCHFGTKZ-UHFFFAOYSA-N
Associated Targets(Human)
Keap1/Nrf2 1722 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: 609.68 | Molecular Weight (Monoisotopic): 609.1240 | AlogP: 4.75 | #Rotatable Bonds: 10 |
| Polar Surface Area: 153.03 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.65 | CX Basic pKa: | CX LogP: 3.72 | CX LogD: 3.55 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.15 | Np Likeness Score: -1.02 |
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):