| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392351
Max Phase: Preclinical
Molecular Formula: C31H35N3O3S
Molecular Weight: 529.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CCN(C(Cc2ccccc2)C(=O)NC2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc21
Standard InChI: InChI=1S/C31H35N3O3S/c1-24-16-21-34(38(36,37)30-15-9-8-14-28(24)30)29(22-25-10-4-2-5-11-25)31(35)32-27-17-19-33(20-18-27)23-26-12-6-3-7-13-26/h2-15,27,29H,1,16-23H2,(H,32,35)
Standard InChI Key: OQYCUGXWXOUKRK-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: 529.71 | Molecular Weight (Monoisotopic): 529.2399 | AlogP: 4.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.72 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.54 | CX LogP: 4.46 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.49 | Np Likeness Score: -0.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):