| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4167436
Max Phase: Preclinical
Molecular Formula: C20H20N2O6S2
Molecular Weight: 448.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C20H20N2O6S2/c1-27-15-7-11-17(12-8-15)29(23,24)21-19-5-3-4-6-20(19)22-30(25,26)18-13-9-16(28-2)10-14-18/h3-14,21-22H,1-2H3
Standard InChI Key: XTITXDQUXODDMF-UHFFFAOYSA-N
Associated Targets(non-human)
Protein lin-28 homolog A 33 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: 448.52 | Molecular Weight (Monoisotopic): 448.0763 | AlogP: 3.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 110.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.39 | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -0.84 |
References
| 1. Lorenz DA, Kaur T, Kerk SA, Gallagher EE, Sandoval J, Garner AL.. (2018) Expansion of cat-ELCCA for the Discovery of Small Molecule Inhibitors of the Pre-let-7-Lin28 RNA-Protein Interaction., 9 (6): [PMID:29937975] [10.1021/acsmedchemlett.8b00126] |
Source
Source(1):