| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194308
Max Phase: Preclinical
Molecular Formula: C18H15NO4S
Molecular Weight: 341.39
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NC(=O)c2cc3cc(OC)ccc3s2)cc1
Standard InChI: InChI=1S/C18H15NO4S/c1-22-13-5-3-11(4-6-13)17(20)19-18(21)16-10-12-9-14(23-2)7-8-15(12)24-16/h3-10H,1-2H3,(H,19,20,21)
Standard InChI Key: UFBSKHAUAKONGD-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: 341.39 | Molecular Weight (Monoisotopic): 341.0722 | AlogP: 3.49 | #Rotatable Bonds: 4 |
| 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: 8.29 | CX Basic pKa: | CX LogP: 3.36 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -1.26 |
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):