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ID: ALA5206943
Max Phase: Preclinical
Molecular Formula: C18H14ClNO4S
Molecular Weight: 375.83
Associated Items:
Representations
Canonical SMILES: COc1ccc2sc(C(=O)NC(=O)c3cc(Cl)ccc3OC)cc2c1
Standard InChI: InChI=1S/C18H14ClNO4S/c1-23-12-4-6-15-10(7-12)8-16(25-15)18(22)20-17(21)13-9-11(19)3-5-14(13)24-2/h3-9H,1-2H3,(H,20,21,22)
Standard InChI Key: YQLKBWUOUBOKRE-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificty protein kinase CLK1 2189 Activities
Dual specificity protein kinase CLK2 3942 Activities
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T-24 2342 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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Casein kinase I delta 4546 Activities
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Dual specificity protein kinase CLK3 2711 Activities
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Dual specificity protein kinase CLK4 4053 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 Activities
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Serine/threonine-protein kinase haspin 906 Activities
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Homeodomain-interacting protein kinase 1 1559 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Serine/threonine-protein kinase SRPK1 2359 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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myosin light chain kinase 2 424 Activities
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Serine/threonine-protein kinase 17A 1791 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 375.83 | Molecular Weight (Monoisotopic): 375.0332 | AlogP: 4.14 | #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: 7.70 | CX Basic pKa: | CX LogP: 3.96 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.49 |
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):