| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4176121
Max Phase: Preclinical
Molecular Formula: C19H17FN2O5S2
Molecular Weight: 436.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C19H17FN2O5S2/c1-27-15-8-12-17(13-9-15)29(25,26)22-19-5-3-2-4-18(19)21-28(23,24)16-10-6-14(20)7-11-16/h2-13,21-22H,1H3
Standard InChI Key: KXZIWYAAHYTRNR-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: 436.49 | Molecular Weight (Monoisotopic): 436.0563 | AlogP: 3.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.33 | CX Basic pKa: | CX LogP: 2.93 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -1.18 |
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):