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ID: ALA4873449
Max Phase: Preclinical
Molecular Formula: C18H13N3O3
Molecular Weight: 319.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccc(-c2n[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1
Standard InChI: InChI=1S/C18H13N3O3/c22-13-4-1-10(2-5-13)17-14-7-12(9-19-18(14)21-20-17)11-3-6-15(23)16(24)8-11/h1-9,22-24H,(H,19,20,21)
Standard InChI Key: QSRKFVZHMMKLIL-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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RKO 1376 Activities
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HCT-116 91556 Activities
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DLD-1 17511 Activities
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SW-620 52400 Activities
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SW480 6023 Activities
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COLO 205 50209 Activities
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HT-29 80576 Activities
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LoVo 4724 Activities
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HCT-15 51914 Activities
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LS174T 446 Activities
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Colon cancer cell line 58 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: 319.32 | Molecular Weight (Monoisotopic): 319.0957 | AlogP: 3.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.90 | CX Basic pKa: 1.91 | CX LogP: 3.22 | CX LogD: 3.20 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.42 | Np Likeness Score: -0.23 |
References
| 1. Park A, Hwang J, Lee JY, Heo EJ, Na YJ, Kang S, Jeong KS, Kim KY, Shin SJ, Lee H.. (2021) Synthesis of novel 1H-Pyrazolo[3,4-b]pyridine derivatives as DYRK 1A/1B inhibitors., 47 [PMID:34182093] [10.1016/j.bmcl.2021.128226] |
| 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):