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ID: ALA1999749
Max Phase: Preclinical
Molecular Formula: C34H32N4O3
Molecular Weight: 544.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Nc2ncnc3ccc(-c4ccc(CN5CC6C(CO)C6C5)cc4)cc23)ccc1Oc1ccccc1
Standard InChI: InChI=1S/C34H32N4O3/c1-40-33-16-25(12-14-32(33)41-26-5-3-2-4-6-26)37-34-27-15-24(11-13-31(27)35-21-36-34)23-9-7-22(8-10-23)17-38-18-28-29(19-38)30(28)20-39/h2-16,21,28-30,39H,17-20H2,1H3,(H,35,36,37)
Standard InChI Key: WZZXMNBOPNKKSX-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase MST2 3069 Activities
Serine/threonine-protein kinase PLK3 1916 Activities
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Serine/threonine-protein kinase MRCK-A 2525 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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Serine/threonine-protein kinase AKT3 3157 Activities
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Serine/threonine-protein kinase PLK4 1882 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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AMP-activated protein kinase, alpha-1 subunit 2493 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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Ribosomal protein S6 kinase 1 4456 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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MAP kinase p38 delta 2605 Activities
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Rho-associated protein kinase 2 6206 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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LIM domain kinase 1 2329 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 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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Stem cell growth factor receptor 10667 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Serine/threonine-protein kinase c-TAK1 2532 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Casein kinase I delta 4546 Activities
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MAP kinase ERK2 25055 Activities
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Casein kinase II alpha 3512 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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Fibroblast growth factor receptor 1 9149 Activities
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Tyrosine-protein kinase TYK2 5029 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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Death-associated protein kinase 3 2108 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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Tyrosine-protein kinase ABL 18331 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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Tyrosine-protein kinase BLK 2498 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Insulin receptor 5558 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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Ephrin type-A receptor 2 3499 Activities
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Serine/threonine-protein kinase Chk2 4015 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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MAP kinase-activated protein kinase 3 2212 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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MAP/microtubule affinity-regulating kinase 2 2524 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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Cell division cycle 2-like protein kinase 6 553 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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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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Rho-associated protein kinase 1 4723 Activities
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Serine/threonine-protein kinase PIM2 5873 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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MAP kinase p38 gamma 2776 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 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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CaM kinase I alpha 1664 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Receptor protein-tyrosine kinase erbB-4 2748 Activities
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Tyrosine-protein kinase FYN 5308 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: 544.66 | Molecular Weight (Monoisotopic): 544.2474 | AlogP: 6.51 | #Rotatable Bonds: 9 |
| Polar Surface Area: 79.74 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.11 | CX LogP: 5.55 | CX LogD: 3.84 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: -0.62 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):