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ID: ALA2018022
Max Phase: Preclinical
Molecular Formula: C25H28N6O2
Molecular Weight: 444.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4C5CC6CC4C[C@@](O)(C6)C5)n3)c2)cn1
Standard InChI: InChI=1S/C25H28N6O2/c1-31-13-19(11-28-31)15-3-2-4-16(7-15)20-12-27-23(26)22(29-20)24(32)30-21-17-5-14-6-18(21)10-25(33,8-14)9-17/h2-4,7,11-14,17-18,21,33H,5-6,8-10H2,1H3,(H2,26,27)(H,30,32)/t14?,17?,18?,21-,25+
Standard InChI Key: KADWYJUBGMHRCN-NNXBCOKFSA-N
Associated Targets(Human)
Tyrosine-protein kinase receptor TYRO3 2906 Activities
LAD2 130 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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CaM kinase II delta 2813 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Casein kinase I delta 4546 Activities
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Focal adhesion kinase 1 4730 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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Tyrosine-protein kinase ITK/TSK 3699 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Dual specificity mitogen-activated protein kinase kinase 6 1284 Activities
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Pyruvate dehydrogenase kinase isoform 1 2021 Activities
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Protein kinase C beta 4071 Activities
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Protein kinase C gamma 2471 Activities
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Protein kinase C epsilon 1520 Activities
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MAP kinase-activated protein kinase 5 2831 Activities
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Protein tyrosine kinase 2 beta 2827 Activities
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Rho-associated protein kinase 2 6206 Activities
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Nuclear receptor subfamily 2 group C member 2 42 Activities
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Tyrosine-protein kinase ZAP-70 2189 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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Tyrosine-protein kinase receptor UFO 3469 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Tyrosine-protein kinase FGR 1748 Activities
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Vascular endothelial growth factor receptor 1 6262 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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Tyrosine-protein kinase FYN 5308 Activities
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Glycogen synthase kinase-3 alpha 3764 Activities
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Tyrosine-protein kinase HCK 2743 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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Tyrosine-protein kinase LCK 9212 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Ribosomal protein S6 kinase alpha 6 2027 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Tyrosine-protein kinase YES 2781 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Caco-2 12174 Activities
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Associated Targets(non-human)
CHO 4503 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: 444.54 | Molecular Weight (Monoisotopic): 444.2274 | AlogP: 2.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.86 | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.57 | Np Likeness Score: -0.95 |
References
| 1. Forns P, Esteve C, Taboada L, Alonso JA, Orellana A, Maldonado M, Carreño C, Ramis I, López M, Miralpeix M, Vidal B.. (2012) Pyrazine-based Syk kinase inhibitors., 22 (8): [PMID:22425453] [10.1016/j.bmcl.2012.02.087] |
Source
Source(1):