| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876741
Max Phase: Preclinical
Molecular Formula: C22H15BrI2N4O4S2
Molecular Weight: 797.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3c(I)cc(I)cc3c2=O)cc1
Standard InChI: InChI=1S/C22H15BrI2N4O4S2/c23-12-1-3-14(4-2-12)27-19(30)11-34-22-28-20-17(9-13(24)10-18(20)25)21(31)29(22)15-5-7-16(8-6-15)35(26,32)33/h1-10H,11H2,(H,27,30)(H2,26,32,33)
Standard InChI Key: NVYVLVHUULPRPV-UHFFFAOYSA-N
Associated Targets(non-human)
Nuclear factor erythroid 2-related factor 2 714 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 797.23 | Molecular Weight (Monoisotopic): 795.7808 | AlogP: 4.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.12 | CX Basic pKa: | CX LogP: 5.86 | CX LogD: 5.86 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.17 | Np Likeness Score: -2.17 |
References
| 1. Soliman AM, Mekkawy MH, Karam HM, Higgins M, Dinkova-Kostova AT, Ghorab MM.. (2021) Novel iodinated quinazolinones bearing sulfonamide as new scaffold targeting radiation induced oxidative stress., 42 [PMID:33811990] [10.1016/j.bmcl.2021.128002] |
Source
Source(1):