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ID: ALA5288779
Max Phase: Preclinical
Molecular Formula: C19H14N4O2
Molecular Weight: 330.35
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncncc12
Standard InChI: InChI=1S/C19H14N4O2/c24-19(25)13-6-7-14-15-10-20-11-22-17(15)18(23-16(14)8-13)21-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,21,23)(H,24,25)
Standard InChI Key: HEVVNKYNJCSHFA-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase II alpha 3512 Activities
Casein kinase II alpha (prime) 1587 Activities
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Death-associated protein kinase 3 2108 Activities
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Homeodomain-interacting protein kinase 1 1559 Activities
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Death-associated protein kinase 2 740 Activities
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Homeodomain-interacting protein kinase 3 791 Activities
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Myosin light chain kinase family member 4 320 Activities
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PI3-kinase p110-gamma subunit 5411 Activities
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Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit gamma 327 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Homeodomain-interacting protein kinase 2 1644 Activities
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Serine/threonine-protein kinase 17B 773 Activities
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SPS1/STE20-related protein kinase YSK4 285 Activities
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Serine/threonine-protein kinase AKT 245 Activities
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MDA-MB-231 73002 Activities
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JJN-3 67 Activities
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AMO1 116 Activities
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L-363 186 Activities
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HEK-293T 167025 Activities
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U2OS 164939 Activities
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Fibroblast 163371 Activities
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Casein kinase I delta 4546 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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MAP kinase ERK2 25055 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Peregrin 2217 Activities
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Transcription intermediary factor 1-alpha 2087 Activities
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Bromodomain-containing protein 4 13122 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 330.35 | Molecular Weight (Monoisotopic): 330.1117 | AlogP: 3.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.00 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: 1.57 | CX LogP: 3.03 | CX LogD: -0.30 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -0.91 |
References
| 1. Davis-Gilbert ZW, Krämer A, Dunford JE, Howell S, Senbabaoglu F, Wells CI, Bashore FM, Havener TM, Smith JL, Hossain MA, Oppermann U, Drewry DH, Axtman AD.. (2023) Discovery of a Potent and Selective Naphthyridine-Based Chemical Probe for Casein Kinase 2., 14 (4): [PMID:37077385] [10.1021/acsmedchemlett.2c00530] |
| 2. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 3. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(2):