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ID: ALA322153
Max Phase: Preclinical
Molecular Formula: C21H21N3O4S
Molecular Weight: 411.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc31)cn2C
Standard InChI: InChI=1S/C21H21N3O4S/c1-23(2)29(26,27)15-6-7-19-17(11-15)18(21(25)22-19)9-13-12-24(3)20-8-5-14(28-4)10-16(13)20/h5-12H,1-4H3,(H,22,25)/b18-9-
Standard InChI Key: IUYOPWGGWWAKPE-NVMNQCDNSA-N
Associated Targets(Human)
Tyrosine-protein kinase SYK 7372 Activities
Immunoglobulin epsilon Fc receptor 92 Activities
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Serine/threonine-protein kinase c-TAK1 2532 Activities
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Myosin light chain kinase, smooth muscle 1267 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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NT-3 growth factor receptor 2338 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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CaM kinase I delta 2141 Activities
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CaM-kinase kinase beta 1281 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Casein kinase I delta 4546 Activities
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Casein kinase II alpha 3512 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Serine/threonine-protein kinase EEF2K 1246 Activities
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Ephrin type-A receptor 2 3499 Activities
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Receptor protein-tyrosine kinase erbB-4 2748 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Homeodomain-interacting protein kinase 2 1644 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Mitogen-activated protein kinase kinase kinase 11 808 Activities
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Mitogen-activated protein kinase kinase kinase 7 1167 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Serine/threonine-protein kinase NEK6 1986 Activities
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MAP kinase p38 alpha 12866 Activities
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Serine/threonine-protein kinase PAK 4 3212 Activities
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Pyruvate dehydrogenase kinase isoform 1 2021 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Protein kinase C alpha 5923 Activities
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Protein kinase C mu 1904 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Protein kinase N2 1991 Activities
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Serine/threonine-protein kinase RIPK2 1546 Activities
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Rho-associated protein kinase 2 6206 Activities
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Ribosomal protein S6 kinase alpha 5 3355 Activities
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Serine/threonine-protein kinase Sgk1 2343 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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Serine/threonine-protein kinase TBK1 3746 Activities
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Dual specificity protein kinase TTK 2978 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Associated Targets(non-human)
Nerve growth factor receptor Trk-A 41 Activities
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BDNF/NT-3 growth factors receptor 17 Activities
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Cortical neurone 598 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 |
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Properties
| Molecular Weight: 411.48 | Molecular Weight (Monoisotopic): 411.1253 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.73 | CX Basic pKa: | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -1.34 |
References
| 1. Lai JY, Cox PJ, Patel R, Sadiq S, Aldous DJ, Thurairatnam S, Smith K, Wheeler D, Jagpal S, Parveen S, Fenton G, Harrison TK, McCarthy C, Bamborough P.. (2003) Potent small molecule inhibitors of spleen tyrosine kinase (Syk)., 13 (18): [PMID:12941345] [10.1016/s0960-894x(03)00658-9] |
| 2. Kaur M, Singh M, Silakari O.. (2013) Inhibitors of switch kinase 'spleen tyrosine kinase' in inflammation and immune-mediated disorders: a review., 67 [PMID:23917087] [10.1016/j.ejmech.2013.04.070] |
| 3. Tammiku-Taul J,Park R,Jaanson K,Luberg K,Dobchev DA,Kananovich D,Noole A,Mandel M,Kaasik A,Lopp M,Timmusk T,Karelson M. (2016) Indole-like Trk receptor antagonists., 121 [PMID:27318978] [10.1016/j.ejmech.2016.06.003] |
Source
Source(1):