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ID: ALA4798255
Max Phase: Preclinical
Molecular Formula: C20H19N3O4S
Molecular Weight: 397.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(O)cc13)C(=O)N2
Standard InChI: InChI=1S/C20H19N3O4S/c1-22(2)28(26,27)14-5-6-18-16(10-14)17(20(25)21-18)8-12-11-23(3)19-7-4-13(24)9-15(12)19/h4-11,24H,1-3H3,(H,21,25)/b17-8-
Standard InChI Key: JNYJJXLTWZLGQH-IUXPMGMMSA-N
Associated Targets(Human)
Serine/threonine-protein kinase c-TAK1 2532 Activities
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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Tyrosine-protein kinase SYK 7372 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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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 397.46 | Molecular Weight (Monoisotopic): 397.1096 | AlogP: 2.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.02 | CX Basic pKa: | CX LogP: 2.34 | CX LogD: 2.33 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -1.10 |
References
| 1. 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):