| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191767
Max Phase: Preclinical
Molecular Formula: C14H10N2O4S
Molecular Weight: 302.31
Associated Items:
Representations
Canonical SMILES: COc1ccc2sc(C(=O)NC(=O)c3ccno3)cc2c1
Standard InChI: InChI=1S/C14H10N2O4S/c1-19-9-2-3-11-8(6-9)7-12(21-11)14(18)16-13(17)10-4-5-15-20-10/h2-7H,1H3,(H,16,17,18)
Standard InChI Key: FCZQCWOHQLWTPV-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: 302.31 | Molecular Weight (Monoisotopic): 302.0361 | AlogP: 2.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.90 | CX Basic pKa: | CX LogP: 1.80 | CX LogD: 1.68 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -1.86 |
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):