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ID: ALA2376143
Max Phase: Preclinical
Molecular Formula: C23H20ClN7O2
Molecular Weight: 461.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=O)c1c[nH]c2ncc(-c3cn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
Standard InChI: InChI=1S/C23H20ClN7O2/c1-12(23(33)31-9-13(6-25)10-31)28-22(32)16-7-26-21-20(16)29-18(8-27-21)17-11-30(2)19-5-14(24)3-4-15(17)19/h3-5,7-8,11-13H,9-10H2,1-2H3,(H,26,27)(H,28,32)/t12-/m1/s1
Standard InChI Key: ZAWMNWJJILKGIJ-GFCCVEGCSA-N
Associated Targets(Human)
Tyrosine-protein kinase SYK 7372 Activities
Tyrosine-protein kinase SRC 10310 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Rho-associated protein kinase 2 6206 Activities
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MAP kinase-activated protein kinase 5 2831 Activities
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Serine/threonine-protein kinase D2 2847 Activities
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Protein kinase C zeta 2414 Activities
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Protein kinase C beta 4071 Activities
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Serine/threonine-protein kinase PIM2 5873 Activities
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Serine/threonine-protein kinase PAK 2 1925 Activities
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MAP kinase p38 alpha 12866 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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Ribosomal protein S6 kinase alpha 5 3355 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Serine/threonine-protein kinase MARK1 1633 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Insulin receptor 5558 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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MAP kinase ERK2 25055 Activities
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MAP kinase ERK1 4725 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Serine/threonine-protein kinase c-TAK1 2532 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Casein kinase I delta 4546 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Cyclin-dependent kinase 2 9050 Activities
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CaM kinase IV 2116 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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AMP-activated protein kinase, AMPK 12273 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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JAK2/JAK1 79 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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JAK3/JAK1 270 Activities
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Tyrosine-protein kinase JAK1 8569 Activities
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Tyrosine-protein kinase JAK3 8349 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: 461.91 | Molecular Weight (Monoisotopic): 461.1367 | AlogP: 2.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 119.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.29 | CX Basic pKa: 0.31 | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: -1.30 |
References
| 1. Lynch SM, DeVicente J, Hermann JC, Jaime-Figueroa S, Jin S, Kuglstatter A, Li H, Lovey A, Menke J, Niu L, Patel V, Roy D, Soth M, Steiner S, Tivitmahaisoon P, Vu MD, Yee C.. (2013) Strategic use of conformational bias and structure based design to identify potent JAK3 inhibitors with improved selectivity against the JAK family and the kinome., 23 (9): [PMID:23540648] [10.1016/j.bmcl.2013.02.012] |
Source
Source(1):