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ID: ALA3651854
Max Phase: Preclinical
Molecular Formula: C31H41N7O3S
Molecular Weight: 591.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1
Standard InChI: InChI=1S/C31H41N7O3S/c1-18(2)41-26-17-23(22-12-14-38(7)15-13-22)20(5)16-25(26)33-31-34-29(28-21(6)36-37-30(28)35-31)32-24-10-8-9-11-27(24)42(39,40)19(3)4/h8-11,16-19,22H,12-15H2,1-7H3,(H3,32,33,34,35,36,37)
Standard InChI Key: AFTBNZZMNUUEFO-UHFFFAOYSA-N
Associated Targets(Human)
ALK tyrosine kinase receptor 7132 Activities
EML4-ALK 350 Activities
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NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) 119 Activities
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Insulin receptor 5558 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Serine/threonine-protein kinase AKT 9192 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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Tyrosine-protein kinase JAK1 8569 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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MAP kinase ERK2 25055 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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Ephrin type-A receptor 4 2022 Activities
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Ephrin type-B receptor 4 3198 Activities
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Fibroblast growth factor receptor 4 3668 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Pyruvate dehydrogenase kinase isoform 1 2021 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Stem cell growth factor receptor 10667 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Cytochrome P450 3A4 53859 Activities
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HERG 29587 Activities
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KARPAS-299 888 Activities
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Associated Targets(non-human)
BaF3 4657 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 591.78 | Molecular Weight (Monoisotopic): 591.2992 | AlogP: 6.24 | #Rotatable Bonds: 9 |
| Polar Surface Area: 125.13 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.92 | CX Basic pKa: 8.96 | CX LogP: 5.86 | CX LogD: 4.37 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.21 | Np Likeness Score: -1.35 |
References
| 1. (2013) Compounds and compositions as protein kinase inhibitors, |
| 2. Michellys PY,Chen B,Jiang T,Jin Y,Lu W,Marsilje TH,Pei W,Uno T,Zhu X,Wu B,Nguyen TN,Bursulaya B,Lee C,Li N,Kim S,Tuntland T,Liu B,Sun F,Steffy A,Hood T. (2016) Design and synthesis of novel selective anaplastic lymphoma kinase inhibitors., 26 (3.0): [PMID:26750252] [10.1016/j.bmcl.2015.11.049] |
Source
Source(2):