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ID: ALA3394118
Max Phase: Preclinical
Molecular Formula: C27H25FIN5OS
Molecular Weight: 613.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(Sc3cccc(I)n3)n2C2CCCCC2)ccn1
Standard InChI: InChI=1S/C27H25FIN5OS/c1-17(35)31-23-16-19(14-15-30-23)26-25(18-10-12-20(28)13-11-18)33-27(34(26)21-6-3-2-4-7-21)36-24-9-5-8-22(29)32-24/h5,8-16,21H,2-4,6-7H2,1H3,(H,30,31,35)
Standard InChI Key: GCKKLKCOSMLACG-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase AKT 9192 Activities
Activin receptor type-1 1516 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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MAP kinase p38 alpha 12866 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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ALK tyrosine kinase receptor 7132 Activities
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CaM kinase II beta 1626 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Cyclin-dependent kinase 4/cyclin D1 2340 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Casein kinase I isoform gamma-3 2408 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Ephrin type-B receptor 4 3198 Activities
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Receptor protein-tyrosine kinase erbB-4 2748 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Fibroblast growth factor receptor 2 3405 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Fibroblast growth factor receptor 4 3668 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Insulin receptor 5558 Activities
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Interleukin-1 receptor-associated kinase 1 1749 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Tyrosine-protein kinase JAK1 8569 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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c-Jun N-terminal kinase 2 4655 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Mitogen-activated protein kinase kinase kinase 7-interacting protein 1 47 Activities
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Mitogen-activated protein kinase kinase kinase 8 459 Activities
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Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
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MAP kinase ERK2 25055 Activities
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MAP kinase-activated protein kinase 5 2831 Activities
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Hepatocyte growth factor receptor 10718 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
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Serine/threonine-protein kinase PAK 2 1925 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Protein kinase C alpha 5923 Activities
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Protein kinase C theta 3319 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Rho-associated protein kinase 2 6206 Activities
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Ribosomal protein S6 kinase 2 100 Activities
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Serine/threonine-protein kinase 17B 773 Activities
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Serine/threonine-protein kinase MST1 2643 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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TRAF2- and NCK-interacting kinase 1174 Activities
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Serine/threonine-protein kinase WNK1 297 Activities
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Tyrosine-protein kinase ZAP-70 2189 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: 613.50 | Molecular Weight (Monoisotopic): 613.0809 | AlogP: 7.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 3.83 | CX LogP: 7.45 | CX LogD: 7.45 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.18 | Np Likeness Score: -1.23 |
References
| 1. Muth F, Günther M, Bauer SM, Döring E, Fischer S, Maier J, Drückes P, Köppler J, Trappe J, Rothbauer U, Koch P, Laufer SA.. (2015) Tetra-substituted pyridinylimidazoles as dual inhibitors of p38α mitogen-activated protein kinase and c-Jun N-terminal kinase 3 for potential treatment of neurodegenerative diseases., 58 (1): [PMID:25475894] [10.1021/jm501557a] |
Source
Source(1):