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ID: ALA5283179
Max Phase: Preclinical
Molecular Formula: C20H21N7O
Molecular Weight: 375.44
Associated Items:
Representations
Canonical SMILES: CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
Standard InChI: InChI=1S/C20H21N7O/c1-3-19(28)25-16-8-15(5-4-12(16)2)23-17-9-18(24-14-6-7-14)27-20(26-17)13(10-21)11-22-27/h4-5,8-9,11,14,24H,3,6-7H2,1-2H3,(H,23,26)(H,25,28)
Standard InChI Key: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase II alpha 3512 Activities
Casein kinase II alpha (prime) 1587 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: Yes | 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: 375.44 | Molecular Weight (Monoisotopic): 375.1808 | AlogP: 3.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.24 | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -2.20 |
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):