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ID: ALA4783398
Max Phase: Preclinical
Molecular Formula: C24H18ClN7O3
Molecular Weight: 487.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C24H18ClN7O3/c1-15-8-9-20(21(10-15)32(33)34)31-13-19(29-30-31)14-35-22-7-2-4-16-12-26-24(28-23(16)22)27-18-6-3-5-17(25)11-18/h2-13H,14H2,1H3,(H,26,27,28)
Standard InChI Key: JEPGNFQKCRZPHJ-UHFFFAOYSA-N
Associated Targets(Human)
CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)
CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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HASPIN Tchem Serine/threonine-protein kinase haspin (906 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 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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Huh-7 (12904 Activities)
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Caco-2 (12174 Activities)
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MDA-MB-231 (73002 Activities)
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HCT-116 (91556 Activities)
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PC-3 (62116 Activities)
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NCI-H727 (447 Activities)
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MCF7 (126967 Activities)
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Fibroblast (163371 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)
Clk1 Dual specificity protein kinase CLK1 (404 Activities)
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Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 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: 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: 487.91 | Molecular Weight (Monoisotopic): 487.1160 | AlogP: 5.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 120.89 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.58 | CX Basic pKa: 1.37 | CX LogP: 5.95 | CX LogD: 5.95 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: -2.04 |
References
| 1. Brahmaiah D,Kanaka Durga Bhavani A,Aparna P,Sampath Kumar N,Solhi H,Le Guevel R,Baratte B,Ruchaud S,Bach S,Singh Jadav S,Raji Reddy C,Roisnel T,Mosset P,Levoin N,Grée R. (2021) Discovery of DB18, a potent inhibitor of CLK kinases with a high selectivity against DYRK1A kinase., 31 [PMID:33422908] [10.1016/j.bmc.2020.115962] |
| 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):