| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5185809
Max Phase: Preclinical
Molecular Formula: C17H13N5OS
Molecular Weight: 335.39
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2[nH]cnc2c1)c1csc(Nc2ccccc2)n1
Standard InChI: InChI=1S/C17H13N5OS/c23-16(20-12-6-7-13-14(8-12)19-10-18-13)15-9-24-17(22-15)21-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,23)(H,21,22)
Standard InChI Key: WROAXSSJZFFCSV-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity protein kinase CLK4 4053 Activities
Dual specificty protein kinase CLK1 2189 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: 335.39 | Molecular Weight (Monoisotopic): 335.0841 | AlogP: 4.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.15 | CX Basic pKa: 5.75 | CX LogP: 3.52 | CX LogD: 3.51 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -2.22 |
References
| 1. Blackie AC, Foley DJ.. (2022) Exploring the roles of the Cdc2-like kinases in cancers., 70 [PMID:35872347] [10.1016/j.bmc.2022.116914] |
Source
Source(1):