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ID: ALA5070553
Max Phase: Preclinical
Molecular Formula: C14H13F3N6
Molecular Weight: 322.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CC(F)(F)F
Standard InChI: InChI=1S/C14H13F3N6/c1-7-20-10-3-2-9(8-4-11(18)22-12(19)5-8)21-13(10)23(7)6-14(15,16)17/h2-5H,6H2,1H3,(H4,18,19,22)
Standard InChI Key: QHTJZFWEQYRYQE-UHFFFAOYSA-N
Associated Targets(Human)
DYRK1A Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 1A (6484 Activities)
CDK9 Tchem Cyclin-dependent kinase 9 (2495 Activities)
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DYRK2 Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 2 (2095 Activities)
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DYRK1B Tchem Dual specificity tyrosine-phosphorylation-regulated kinase 1B (2654 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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CLK4 Tchem Dual specificity protein kinase CLK4 (4053 Activities)
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RS4-11 (1012 Activities)
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A2780 (11979 Activities)
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SK-N-MC (815 Activities)
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C-33-A (287 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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CLK3 Tchem Dual specificity protein kinase CLK3 (2711 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)
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: 322.29 | Molecular Weight (Monoisotopic): 322.1154 | AlogP: 2.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.78 | CX LogP: 2.06 | CX LogD: 1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.30 |
References
| 1. Weber C, Sipos M, Paczal A, Balint B, Kun V, Foloppe N, Dokurno P, Massey AJ, Walmsley DL, Hubbard RE, Murray J, Benwell K, Edmonds T, Demarles D, Bruno A, Burbridge M, Cruzalegui F, Kotschy A.. (2021) Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors., 64 (10.0): [PMID:33975430] [10.1021/acs.jmedchem.1c00023] |
| 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):