| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4868320
Max Phase: Preclinical
Molecular Formula: C21H15I2N5O4S2
Molecular Weight: 719.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3ccncc3)nc3c(I)cc(I)cc3c2=O)cc1
Standard InChI: InChI=1S/C21H15I2N5O4S2/c22-12-9-16-19(17(23)10-12)27-21(33-11-18(29)26-13-5-7-25-8-6-13)28(20(16)30)14-1-3-15(4-2-14)34(24,31)32/h1-10H,11H2,(H2,24,31,32)(H,25,26,29)
Standard InChI Key: BYQTXOROXWBJLO-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: 719.32 | Molecular Weight (Monoisotopic): 718.8655 | AlogP: 3.37 | #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: 10.12 | CX Basic pKa: 5.65 | CX LogP: 3.88 | CX LogD: 3.87 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.18 | Np Likeness Score: -2.22 |
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):