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ID: ALA1938953
Max Phase: Preclinical
Molecular Formula: C13H9ClN4
Molecular Weight: 256.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(-n2cc(-c3ccncc3)nn2)cc1
Standard InChI: InChI=1S/C13H9ClN4/c14-11-1-3-12(4-2-11)18-9-13(16-17-18)10-5-7-15-8-6-10/h1-9H
Standard InChI Key: LXBPJILZALYMRV-UHFFFAOYSA-N
Associated Targets(Human)
CaM kinase IV 2116 Activities
Cyclin-dependent kinase 2/cyclin A 2220 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Casein kinase I epsilon 1412 Activities
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Death-associated protein kinase 1 1664 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
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MAP kinase ERK2 25055 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Serine/threonine-protein kinase MST1 2643 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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MAP kinase p38 alpha 12866 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Serine/threonine-protein kinase PAK 4 3212 Activities
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Pyruvate dehydrogenase kinase isoform 1 2021 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Protein kinase C alpha 5923 Activities
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Serine/threonine-protein kinase D2 2847 Activities
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Rho-associated protein kinase 1 4723 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Tyrosine-protein kinase ABL 18331 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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Ephrin type-B receptor 4 3198 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Tyrosine-protein kinase JAK3 8349 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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Hepatocyte growth factor receptor 10718 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Protein tyrosine kinase 2 beta 2827 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase SYK 7372 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 receptor TYRO3 2906 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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AMP-activated protein kinase, beta-1 subunit 56 Activities
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AMP-activated protein kinase, gamma-1 subunit 254 Activities
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Serine/threonine-protein kinase Aurora-A 10240 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: 256.70 | Molecular Weight (Monoisotopic): 256.0516 | AlogP: 2.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.47 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: -2.17 |
References
| 1. Irie T, Fujii I, Sawa M.. (2012) Design and combinatorial synthesis of a novel kinase-focused library using click chemistry-based fragment assembly., 22 (1): [PMID:22104147] [10.1016/j.bmcl.2011.10.076] |
Source
Source(1):