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ID: ALA5270672
Chembl Id: CHEMBL5270672
Max Phase: Preclinical
Molecular Formula: C20H20FN5O2
Molecular Weight: 381.41
Associated Items:
Names and Identifiers
Canonical SMILES: CC[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21
Standard InChI: InChI=1S/C20H20FN5O2/c1-2-14-13-9-12(21)3-4-16(13)28-11-20(7-8-20)24-19(27)15-10-22-18-6-5-17(23-14)25-26(15)18/h3-6,9-10,14H,2,7-8,11H2,1H3,(H,23,25)(H,24,27)/t14-/m1/s1
Standard InChI Key: UKARBUWRZANCDT-CQSZACIVSA-N
Alternative Forms
Associated Targets(Human)
KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
ALK Tclin ALK tyrosine kinase receptor (7132 Activities)
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KARPAS-299 (888 Activities)
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PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)
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NTRK2 Tclin Neurotrophic tyrosine kinase receptor type 2 (3279 Activities)
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NTRK3 Tclin NT-3 growth factor receptor (2338 Activities)
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ROS1 Tclin Proto-oncogene tyrosine-protein kinase ROS (2436 Activities)
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NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
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FGR Tchem Tyrosine-protein kinase FGR (1748 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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ABL2 Tchem Tyrosine-protein kinase ABL2 (1851 Activities)
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EPHA3 Tchem Ephrin type-A receptor 3 (1582 Activities)
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AXL Tchem Tyrosine-protein kinase receptor UFO (3469 Activities)
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JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)
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BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
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SRM Tchem Spermidine synthase (15 Activities)
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CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)
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FES Tclin Tyrosine-protein kinase FES (2339 Activities)
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RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)
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EPHA7 Tchem Ephrin type-A receptor 7 (1002 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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MERTK Tchem Proto-oncogene tyrosine-protein kinase MER (2687 Activities)
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JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)
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YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)
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TEK Tclin Tyrosine-protein kinase TIE-2 (3348 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 Activities)
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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
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ITK Tclin Tyrosine-protein kinase ITK/TSK (3699 Activities)
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FGFR4 Tclin Fibroblast growth factor receptor 4 (3668 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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TYRO3 Tchem Tyrosine-protein kinase receptor TYRO3 (2906 Activities)
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CSK Tchem Tyrosine-protein kinase CSK (2395 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
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FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)
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KIT Tclin Stem cell growth factor receptor (10667 Activities)
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FLT4 Tclin Vascular endothelial growth factor receptor 3 (3216 Activities)
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MST1R Tchem Macrophage-stimulating protein receptor (2327 Activities)
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SYK Tclin Tyrosine-protein kinase SYK (7372 Activities)
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ZAP70 Tchem Tyrosine-protein kinase ZAP-70 (2189 Activities)
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ERBB4 Tclin Receptor protein-tyrosine kinase erbB-4 (2748 Activities)
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Associated Targets(non-human)
BaF3 (4657 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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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Calculated Properties
| Molecular Weight: 381.41 | Molecular Weight (Monoisotopic): 381.1601 | AlogP: 3.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.55 | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -0.57 |
References
| 1. Xiao X, Xu Y, Yu X, Chen Y, Zhao W, Xie Z, Zhu X, Xu H, Yang Y, Zhang P.. (2023) Discovery of imidazo[1,2-b]pyridazine macrocyclic derivatives as novel ALK inhibitors capable of combating multiple resistant mutants., 89 [PMID:37127101] [10.1016/j.bmcl.2023.129309] |
Source
Source(1):