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ID: ALA4288096
Max Phase: Preclinical
Molecular Formula: C16H17NO2S2Si
Molecular Weight: 347.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\SC(=S)NC2=O)cc1C#C[Si](C)(C)C
Standard InChI: InChI=1S/C16H17NO2S2Si/c1-19-13-6-5-11(9-12(13)7-8-22(2,3)4)10-14-15(18)17-16(20)21-14/h5-6,9-10H,1-4H3,(H,17,18,20)/b14-10-
Standard InChI Key: JHFDWHHUUUMRLK-UVTDQMKNSA-N
Associated Targets(Human)
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
Maternal embryonic leucine zipper kinase 3491 Activities
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HEK293 82097 Activities
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Polycystin-1 10 Activities
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Rho-associated protein kinase 1 4723 Activities
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Heat shock protein HSP90 3606 Activities
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Hsp90 co-chaperone Cdc37 21 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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Ribosomal protein S6 kinase alpha 5 3355 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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Casein kinase I epsilon 1412 Activities
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Dual specificty protein kinase CLK1 2189 Activities
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Dual specificity protein kinase CLK2 3942 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 1B 2654 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 3 1018 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 4 692 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Associated Targets(non-human)
HT-22 3261 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 347.54 | Molecular Weight (Monoisotopic): 347.0470 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Jarhad DB, Mashelkar KK, Kim HR, Noh M, Jeong LS.. (2018) Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase 1A (DYRK1A) Inhibitors as Potential Therapeutics., 61 (22): [PMID:29985601] [10.1021/acs.jmedchem.8b00185] |
| 2. Cornella-Taracido I, Garcia-Echeverria C.. (2020) Monovalent protein-degraders - Insights and future perspectives., 30 (12): [PMID:32331933] [10.1016/j.bmcl.2020.127202] |
| 3. Miyazaki Y, Kikuchi M, Umezawa K, Descamps A, Nakamura D, Furuie G, Sumida T, Saito K, Kimura N, Niwa T, Sumida Y, Umehara T, Hosoya T, Kii I.. (2022) Structure-activity relationship for the folding intermediate-selective inhibition of DYRK1A., 227 [PMID:34742017] [10.1016/j.ejmech.2021.113948] |
| 4. Lindberg MF, Deau E, Arfwedson J, George N, George P, Alfonso P, Corrionero A, Meijer L.. (2023) Comparative Efficacy and Selectivity of Pharmacological Inhibitors of DYRK and CLK Protein Kinases., 66 (6): [PMID:36876904] [10.1021/acs.jmedchem.2c02068] |
| 5. Pathak A, Rohilla A, Gupta T, Akhtar MJ, Haider MR, Sharma K, Haider K, Yar MS.. (2018) DYRK1A kinase inhibition with emphasis on neurodegeneration: A comprehensive evolution story-cum-perspective., 158 [PMID:30243157] [10.1016/j.ejmech.2018.08.093] |
Source
Source(1):