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ID: ALA4066861
Max Phase: Preclinical
Molecular Formula: C20H26ClN7
Molecular Weight: 399.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
Standard InChI: InChI=1S/C20H26ClN7/c1-12(2)28-11-23-17-18(24-14-7-5-6-13(21)10-14)26-20(27-19(17)28)25-16-9-4-3-8-15(16)22/h5-7,10-12,15-16H,3-4,8-9,22H2,1-2H3,(H2,24,25,26,27)/t15-,16+/m0/s1
Standard InChI Key: JPJBCKSRGYPABG-JKSUJKDBSA-N
Associated Targets(Human)
Dual specificity protein kinase CLK4 4053 Activities
Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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Dual specificity protein kinase CLK2 3942 Activities
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Dual specificty protein kinase CLK1 2189 Activities
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Dual specificity protein kinase CLK3 2711 Activities
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CDK4/Cyclin D3 681 Activities
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CDK6/cyclin D3 897 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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ALK tyrosine kinase receptor 7132 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 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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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 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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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Mitogen-activated protein kinase kinase kinase 2 593 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Serine/threonine-protein kinase SRPK1 2359 Activities
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PI3K p110 beta/p85 alpha 919 Activities
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PI3-kinase p110-delta/p85-alpha 1508 Activities
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PI3-kinase p110-alpha/p85-alpha 2589 Activities
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c-Jun N-terminal kinase 3 3396 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: 399.93 | Molecular Weight (Monoisotopic): 399.1938 | AlogP: 4.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.68 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.91 | CX LogP: 4.11 | CX LogD: 1.71 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -1.09 |
References
| 1. Shi Y, Park J, Lagisetti C, Zhou W, Sambucetti LC, Webb TR.. (2017) A triple exon-skipping luciferase reporter assay identifies a new CLK inhibitor pharmacophore., 27 (3): [PMID:28049589] [10.1016/j.bmcl.2016.12.056] |
Source
Source(1):