| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194284
Max Phase: Preclinical
Molecular Formula: C20H19NO4S
Molecular Weight: 369.44
Associated Items:
Representations
Canonical SMILES: CCCOc1ccccc1C(=O)NC(=O)c1cc2cc(OC)ccc2s1
Standard InChI: InChI=1S/C20H19NO4S/c1-3-10-25-16-7-5-4-6-15(16)19(22)21-20(23)18-12-13-11-14(24-2)8-9-17(13)26-18/h4-9,11-12H,3,10H2,1-2H3,(H,21,22,23)
Standard InChI Key: ZSUIEURJQQKYFF-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: 369.44 | Molecular Weight (Monoisotopic): 369.1035 | AlogP: 4.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.77 | CX Basic pKa: | CX LogP: 4.24 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.44 |
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):