| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4872280
Max Phase: Preclinical
Molecular Formula: C21H14ClI2N5O4S2
Molecular Weight: 753.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cn3)nc3c(I)cc(I)cc3c2=O)cc1
Standard InChI: InChI=1S/C21H14ClI2N5O4S2/c22-11-1-6-17(26-9-11)27-18(30)10-34-21-28-19-15(7-12(23)8-16(19)24)20(31)29(21)13-2-4-14(5-3-13)35(25,32)33/h1-9H,10H2,(H2,25,32,33)(H,26,27,30)
Standard InChI Key: GIBYSRKPBUAFOT-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: 753.77 | Molecular Weight (Monoisotopic): 752.8265 | AlogP: 4.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 137.04 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.11 | CX Basic pKa: 2.10 | CX LogP: 5.07 | CX LogD: 5.07 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.17 | Np Likeness Score: -2.39 |
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):