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ID: ALA1232500
Max Phase: Preclinical
Molecular Formula: C12H13NO2S
Molecular Weight: 235.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1/C(=C/C(C)=O)Sc2ccc(O)cc21
Standard InChI: InChI=1S/C12H13NO2S/c1-3-13-10-7-9(15)4-5-11(10)16-12(13)6-8(2)14/h4-7,15H,3H2,1-2H3/b12-6-
Standard InChI Key: GCSZJMUFYOAHFY-SDQBBNPISA-N
Associated Targets(Human)
DYRK1A Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 1A (6484 Activities)
CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)
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CSNK1E Tclin Casein kinase I epsilon (1412 Activities)
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CLK1 Tchem Dual specificty protein kinase CLK1 (2189 Activities)
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CLK2 Tchem Dual specificity protein kinase CLK2 (3942 Activities)
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CLK3 Tchem Dual specificity protein kinase CLK3 (2711 Activities)
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CLK4 Tchem Dual specificity protein kinase CLK4 (4053 Activities)
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DYRK1B Tchem Dual specificity tyrosine-phosphorylation-regulated kinase 1B (2654 Activities)
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DYRK2 Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 2 (2095 Activities)
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DYRK3 Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 3 (1018 Activities)
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DYRK4 Tchem Dual specificity tyrosine-phosphorylation-regulated kinase 4 (692 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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Associated Targets(non-human)
Schistosoma mansoni (6170 Activities)
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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: 235.31 | Molecular Weight (Monoisotopic): 235.0667 | AlogP: 2.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.94 | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.97 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -0.37 |
References
| 1. Gourdain S, Dairou J, Denhez C, Bui LC, Rodrigues-Lima F, Janel N, Delabar JM, Cariou K, Dodd RH.. (2013) Development of DANDYs, new 3,5-diaryl-7-azaindoles demonstrating potent DYRK1A kinase inhibitory activity., 56 (23): [PMID:24188002] [10.1021/jm401049v] |
| 2. Yadav RR, Sharma S, Joshi P, Wani A, Vishwakarma RA, Kumar A, Bharate SB.. (2015) Meridianin derivatives as potent Dyrk1A inhibitors and neuroprotective agents., 25 (15): [PMID:26048785] [10.1016/j.bmcl.2015.05.034] |
| 3. 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] |
| 4. Gilda Padalino, Avril Coghlan, Giampaolo Pagliuca, Josephine F. Thomas, Matthew Berriman, Karl F. Hoffmann. (2023) Using ChEMBL to complement schistosome drug discovery, [10.6019/CHEMBL5096127] |
| 5. 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] |
| 6. 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(2):