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ID: ALA2007372
Max Phase: Preclinical
Molecular Formula: C22H24FN7O
Molecular Weight: 421.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3)nc12
Standard InChI: InChI=1S/C22H24FN7O/c1-22(2,13-31)12-27-21-26-9-8-16(28-21)18-17(14-4-6-15(23)7-5-14)29-20-19(24-3)25-10-11-30(18)20/h4-11,31H,12-13H2,1-3H3,(H,24,25)(H,26,27,28)
Standard InChI Key: YNJWXJNPKHJFBE-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase MRCK-A 2525 Activities
Dual specificity protein kinase CLK2 3942 Activities
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Serine/threonine-protein kinase PLK3 1916 Activities
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CaM kinase II gamma 1752 Activities
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Casein kinase I gamma 2 2539 Activities
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Serine/threonine-protein kinase PLK4 1882 Activities
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Serine/threonine-protein kinase AKT3 3157 Activities
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Serine/threonine-protein kinase EEF2K 1246 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Protein kinase C zeta 2414 Activities
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PDZ-binding kinase 995 Activities
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BR serine/threonine-protein kinase 1 2120 Activities
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Casein kinase I isoform gamma-3 2408 Activities
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Tyrosine-protein kinase FRK 2284 Activities
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Serine/threonine-protein kinase D2 2847 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
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Phosphorylase kinase gamma subunit 2 2281 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Protein kinase C delta 2953 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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Casein kinase I gamma 1 2496 Activities
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MAP kinase p38 delta 2605 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Serine/threonine-protein kinase 17A 1791 Activities
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Rho-associated protein kinase 2 6206 Activities
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LIM domain kinase 1 2329 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Serine/threonine-protein kinase Sgk2 2068 Activities
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Serine/threonine-protein kinase c-TAK1 2532 Activities
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Mixed lineage kinase 7 1473 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Cyclin-dependent kinase 2 9050 Activities
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MAP kinase ERK2 25055 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Casein kinase II alpha 3512 Activities
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Serine/threonine-protein kinase TAO1 2019 Activities
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Serine/threonine-protein kinase PIM3 4133 Activities
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Casein kinase I delta 4546 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Glycogen synthase kinase-3 alpha 3764 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Serine/threonine-protein kinase SRPK1 2359 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Misshapen-like kinase 1 2339 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Cyclin-dependent kinase 5 3021 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Serine/threonine-protein kinase PAK 4 3212 Activities
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Interleukin-1 receptor-associated kinase 1 1749 Activities
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Mitogen-activated protein kinase kinase kinase kinase 2 2692 Activities
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Serine/threonine-protein kinase Nek4 980 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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Casein kinase I alpha 2581 Activities
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Insulin receptor 5558 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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Ephrin type-A receptor 2 3499 Activities
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Protein kinase C nu 2315 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 4 692 Activities
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Serine/threonine-protein kinase PAK 1 2601 Activities
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Protein kinase C gamma 2471 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 3 1018 Activities
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Protein kinase N2 1991 Activities
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MAP kinase-activated protein kinase 3 2212 Activities
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CaM kinase II beta 1626 Activities
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Protein kinase C iota 2821 Activities
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Homeodomain-interacting protein kinase 2 1644 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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CaM kinase II delta 2813 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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MAP/microtubule affinity-regulating kinase 2 2524 Activities
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Homeodomain-interacting protein kinase 4 1718 Activities
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Cyclin-dependent kinase 1 3927 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Rho-associated protein kinase 1 4723 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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MAP kinase p38 gamma 2776 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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3-phosphoinositide dependent protein kinase-1 3758 Activities
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Serine/threonine-protein kinase 2 1640 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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CaM kinase I alpha 1664 Activities
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Mitogen-activated protein kinase kinase kinase kinase 5 1523 Activities
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Serine/threonine-protein kinase DCLK1 1025 Activities
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Receptor protein-tyrosine kinase erbB-4 2748 Activities
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Dual specificity protein kinase CLK4 4053 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 421.48 | Molecular Weight (Monoisotopic): 421.2026 | AlogP: 3.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.26 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.55 | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -1.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):