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ID: ALA4462082
Max Phase: Preclinical
Molecular Formula: C16H11N3O4S
Molecular Weight: 341.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
Standard InChI: InChI=1S/C16H11N3O4S/c20-15(21)10-4-6-12(7-5-10)17-16-18-14(9-24-16)11-2-1-3-13(8-11)19(22)23/h1-9H,(H,17,18)(H,20,21)
Standard InChI Key: YEKBDEKDNHIITG-UHFFFAOYSA-N
Associated Targets(Human)
CSNK2A1 Tchem Casein kinase II alpha (3512 Activities)
CSNK2B Tbio Casein kinase II alpha/beta (1504 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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EPHA4 Tchem Ephrin type-A receptor 4 (2022 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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MUSK Tchem Muscle, skeletal receptor tyrosine protein kinase (1511 Activities)
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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
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PRKAA1 Tclin AMP-activated protein kinase, alpha-1 subunit (2493 Activities)
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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
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DYRK2 Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 2 (2095 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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HIPK2 Tchem Homeodomain-interacting protein kinase 2 (1644 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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STK11 Tchem Serine/threonine-protein kinase 11 (1020 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)
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PRKCA Tchem Protein kinase C alpha (5923 Activities)
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KIT Tclin Stem cell growth factor receptor (10667 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1/cyclin B1 (1887 Activities)
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CHEK2 Tchem Serine/threonine-protein kinase Chk2 (4015 Activities)
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RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)
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INSR Tclin Insulin receptor (5558 Activities)
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CCND3 Tchem CDK6/cyclin D3 (897 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
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HIPK1 Tchem Homeodomain-interacting protein kinase 1 (1559 Activities)
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HIPK3 Tchem Homeodomain-interacting protein kinase 3 (791 Activities)
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CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)
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RPS6KA1 Tchem Ribosomal protein S6 kinase alpha 1 (2796 Activities)
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ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)
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YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)
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CAMK1 Tchem CaM kinase I alpha (1664 Activities)
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CCNE1 Tchem Cyclin-dependent kinase 2/cyclin E1 (1877 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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PAK2 Tchem Serine/threonine-protein kinase PAK 2 (1925 Activities)
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CHUK Tchem Inhibitor of nuclear factor kappa B kinase alpha subunit (3170 Activities)
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MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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CCNH Tbio Cyclin-dependent kinase 7/ cyclin H (714 Activities)
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JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
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LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 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: 341.35 | Molecular Weight (Monoisotopic): 341.0470 | AlogP: 4.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.36 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.60 | CX Basic pKa: 1.92 | CX LogP: 4.39 | CX LogD: 1.66 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -1.90 |
References
| 1. Bestgen B, Krimm I, Kufareva I, Kamal AAM, Seetoh WG, Abell C, Hartmann RW, Abagyan R, Cochet C, Le Borgne M, Engel M, Lomberget T.. (2019) 2-Aminothiazole Derivatives as Selective Allosteric Modulators of the Protein Kinase CK2. 1. Identification of an Allosteric Binding Site., 62 (4): [PMID:30689953] [10.1021/acs.jmedchem.8b01766] |
Source
Source(1):