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ID: ALA5091238
Max Phase: Preclinical
Molecular Formula: C21H22N4OS
Molecular Weight: 378.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
Standard InChI: InChI=1S/C21H22N4OS/c26-19-17(6-12-1-2-16-18(7-12)27-11-22-16)23-20(24-19)25-21-8-13-3-14(9-21)5-15(4-13)10-21/h1-2,6-7,11,13-15H,3-5,8-10H2,(H2,23,24,25,26)/b17-6-
Standard InChI Key: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Associated Targets(Human)
HEK-293T (167025 Activities)
U2OS (164939 Activities)
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Fibroblast (163371 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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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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DYRK1A Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 1A (6484 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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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: Unknown | 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 |
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Properties
| Molecular Weight: 378.50 | Molecular Weight (Monoisotopic): 378.1514 | AlogP: 3.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.99 | CX Basic pKa: 2.71 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -0.85 |
References
| 1. (2022) Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte), [10.6019/CHEMBL5058564] |
| 2. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 3. 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] |
| 4. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
Source
Source(2):