| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206862
Max Phase: Preclinical
Molecular Formula: C17H11F2NO3S
Molecular Weight: 347.34
Associated Items:
Representations
Canonical SMILES: COc1ccc2sc(C(=O)NC(=O)c3cc(F)ccc3F)cc2c1
Standard InChI: InChI=1S/C17H11F2NO3S/c1-23-11-3-5-14-9(6-11)7-15(24-14)17(22)20-16(21)12-8-10(18)2-4-13(12)19/h2-8H,1H3,(H,20,21,22)
Standard InChI Key: TYZJHTVEGSPKNL-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificty protein kinase CLK1 2189 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 347.34 | Molecular Weight (Monoisotopic): 347.0428 | AlogP: 3.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.45 | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -1.94 |
References
| 1. El-Gamil DS, ElHady AK, Chen PJ, Hwang TL, Abadi AH, Abdel-Halim M, Engel M.. (2022) Development of novel conformationally restricted selective Clk1/4 inhibitors through creating an intramolecular hydrogen bond involving an imide linker., 238 [PMID:35635953] [10.1016/j.ejmech.2022.114411] |
Source
Source(1):