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ID: ALA1084036
Max Phase: Preclinical
Molecular Formula: C23H19F3N8O
Molecular Weight: 480.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn(-c2cc(NC(=O)Nc3ccc(-c4nc5[nH]ncc5[nH]4)c(C)c3)cc(C(F)(F)F)c2)cn1
Standard InChI: InChI=1S/C23H19F3N8O/c1-12-5-15(3-4-18(12)20-31-19-9-28-33-21(19)32-20)29-22(35)30-16-6-14(23(24,25)26)7-17(8-16)34-10-13(2)27-11-34/h3-11H,1-2H3,(H2,29,30,35)(H2,28,31,32,33)
Standard InChI Key: DIMKSBQDWMXKAH-UHFFFAOYSA-N
Associated Targets(Human)
Ephrin type-A receptor 1 1040 Activities
Tyrosine-protein kinase SRC 10310 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Stem cell growth factor receptor 10667 Activities
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Casein kinase II 1406 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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Cyclin-dependent kinase 2/cyclin E1 1877 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Tyrosine-protein kinase BMX 1995 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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Tyrosine-protein kinase ABL 18331 Activities
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Fibroblast growth factor receptor 1 9149 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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Insulin-like growth factor I receptor 8605 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Insulin receptor 5558 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Lysyl-tRNA synthetase 184 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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Tyrosine-protein kinase receptor UFO 3469 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: 480.45 | Molecular Weight (Monoisotopic): 480.1634 | AlogP: 5.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.39 | CX Basic pKa: 5.93 | CX LogP: 4.03 | CX LogD: 4.01 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -1.83 |
References
| 1. Yu H, Jung Y, Kim H, Lee J, Oh CH, Yoo KH, Sim T, Hah JM.. (2010) 1,4-dihydropyrazolo[4,3-d]imidazole phenyl derivatives: a novel type II Raf kinase inhibitors., 20 (12): [PMID:20466542] [10.1016/j.bmcl.2010.04.039] |
Source
Source(1):