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ID: ALA5086263
Max Phase: Preclinical
Molecular Formula: C22H18F4N8O
Molecular Weight: 486.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
Standard InChI: InChI=1S/C22H18F4N8O/c1-32-10-14-17(15(7-27)33(2)30-14)11-6-12-18(20(23)29-21(12)28-8-11)13-9-34(5-3-4-16(32)35)31-19(13)22(24,25)26/h6,8-9H,3-5,10H2,1-2H3,(H,28,29)
Standard InChI Key: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase Sgk1 2343 Activities
CAL-27 814 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
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Dual specificity mitogen-activated protein kinase kinase 4 1051 Activities
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SPS1/STE20-related protein kinase YSK4 285 Activities
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Ribosomal protein S6 kinase alpha 6 2027 Activities
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Focal adhesion kinase 1 4730 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Misshapen-like kinase 1 2339 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Ribosomal protein S6 kinase alpha 2 2184 Activities
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FaDu 1726 Activities
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HEK-293T 167025 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 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: 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 |
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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: 486.43 | Molecular Weight (Monoisotopic): 486.1540 | AlogP: 3.61 | #Rotatable Bonds: 0 |
| Polar Surface Area: 108.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.08 | CX Basic pKa: 1.77 | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -0.77 |
References
| 1. Powell CE, Hatcher JM, Jiang J, Vatsan PS, Che J, Gray NS.. (2022) Selective Macrocyclic Inhibitors of DYRK1A/B., 13 (4.0): [PMID:35450378] [10.1021/acsmedchemlett.1c00630] |
| 2. 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] |
Source
Source(1):