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ID: ALA3426891
Max Phase: Preclinical
Molecular Formula: C20H27ClN6O
Molecular Weight: 402.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2)CC1
Standard InChI: InChI=1S/C20H27ClN6O/c1-26-8-10-27(11-9-26)16-6-4-15(5-7-16)24-20-23-14-18(21)19(25-20)22-13-17-3-2-12-28-17/h4-7,14,17H,2-3,8-13H2,1H3,(H2,22,23,24,25)/t17-/m1/s1
Standard InChI Key: MMJSYUQCKWEFRW-QGZVFWFLSA-N
Associated Targets(Human)
Tyrosine-protein kinase ABL 18331 Activities
Tyrosine kinase non-receptor protein 2 2836 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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ALK tyrosine kinase receptor 7132 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Mitogen-activated protein kinase kinase kinase 8 459 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Ephrin type-A receptor 2 3499 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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MAP kinase ERK1 4725 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Tyrosine-protein kinase FRK 2284 Activities
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Glycogen synthase kinase-3 alpha 3764 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
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Insulin receptor 5558 Activities
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Tyrosine-protein kinase JAK2 12915 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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Serine/threonine-protein kinase mTOR 13850 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Proto-oncogene tyrosine-protein kinase ROS 2436 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Serine/threonine-protein kinase TBK1 3746 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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Serine/threonine-protein kinase WEE1 1772 Activities
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LNCaP 8286 Activities
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LAPC4 305 Activities
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Plasma 7708 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: 402.93 | Molecular Weight (Monoisotopic): 402.1935 | AlogP: 3.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.55 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.96 | CX LogP: 3.21 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: -1.52 |
References
| 1. Lawrence HR, Mahajan K, Luo Y, Zhang D, Tindall N, Huseyin M, Gevariya H, Kazi S, Ozcan S, Mahajan NP, Lawrence NJ.. (2015) Development of novel ACK1/TNK2 inhibitors using a fragment-based approach., 58 (6): [PMID:25699576] [10.1021/jm501929n] |
Source
Source(1):