| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201559
Max Phase: Preclinical
Molecular Formula: C17H13ClN2O4S
Molecular Weight: 376.82
Associated Items:
Representations
Canonical SMILES: COc1ccc2sc(C(=O)NC(=O)c3cc(Cl)cnc3OC)cc2c1
Standard InChI: InChI=1S/C17H13ClN2O4S/c1-23-11-3-4-13-9(5-11)6-14(25-13)16(22)20-15(21)12-7-10(18)8-19-17(12)24-2/h3-8H,1-2H3,(H,20,21,22)
Standard InChI Key: FPPJUXAZXCILEU-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: 376.82 | Molecular Weight (Monoisotopic): 376.0285 | AlogP: 3.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.33 | CX Basic pKa: 0.68 | CX LogP: 3.34 | CX LogD: 3.01 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.69 |
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):