| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392566
Max Phase: Preclinical
Molecular Formula: C26H26N2O4S
Molecular Weight: 462.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CCN(C(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2ccccc21
Standard InChI: InChI=1S/C26H26N2O4S/c1-19-16-17-28(33(30,31)25-11-7-6-10-23(19)25)24(18-20-8-4-3-5-9-20)26(29)27-21-12-14-22(32-2)15-13-21/h3-15,24H,1,16-18H2,2H3,(H,27,29)
Standard InChI Key: VVTDYXPQQUPOMG-UHFFFAOYSA-N
Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 462.57 | Molecular Weight (Monoisotopic): 462.1613 | AlogP: 4.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.62 | CX Basic pKa: | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: -0.65 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):