| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4161003
Max Phase: Preclinical
Molecular Formula: C18H14BrFN2O4S2
Molecular Weight: 485.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1ccccc1NS(=O)(=O)c1cccc(Br)c1)c1ccc(F)cc1
Standard InChI: InChI=1S/C18H14BrFN2O4S2/c19-13-4-3-5-16(12-13)28(25,26)22-18-7-2-1-6-17(18)21-27(23,24)15-10-8-14(20)9-11-15/h1-12,21-22H
Standard InChI Key: PLNCMFKKYUNHIF-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: 485.36 | Molecular Weight (Monoisotopic): 483.9562 | AlogP: 4.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.16 | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 3.34 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.58 |
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):