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ID: ALA3797579
Max Phase: Preclinical
Molecular Formula: C20H11F3N6
Molecular Weight: 392.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cc1
Standard InChI: InChI=1S/C20H11F3N6/c21-15-6-3-12(4-7-15)17-11-25-19-27-26-18(29(19)28-17)20(22,23)14-5-8-16-13(10-14)2-1-9-24-16/h1-11H
Standard InChI Key: XQEJWZGYFBXKIF-UHFFFAOYSA-N
Associated Targets(Human)
MET Tclin Hepatocyte growth factor receptor (10718 Activities)
MDA-MB-231 (73002 Activities)
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SNU1 (253 Activities)
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AGS (1999 Activities)
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NCI-H661 (425 Activities)
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NCI-H226 (44470 Activities)
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NCI-H460 (60772 Activities)
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NCI-H596 (325 Activities)
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NCI-H292 (733 Activities)
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NCI-H358 (882 Activities)
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NCI-H1299 (3248 Activities)
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786-0 (47912 Activities)
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MERTK Tchem Proto-oncogene tyrosine-protein kinase MER (2687 Activities)
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TYRO3 Tchem Tyrosine-protein kinase receptor TYRO3 (2906 Activities)
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AXL Tchem Tyrosine-protein kinase receptor UFO (3469 Activities)
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EPHB2 Tchem Ephrin type-B receptor 2 (1899 Activities)
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EPHA2 Tclin Ephrin type-A receptor 2 (3499 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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KIT Tclin Stem cell growth factor receptor (10667 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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ERBB4 Tclin Receptor protein-tyrosine kinase erbB-4 (2748 Activities)
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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 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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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
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ROS1 Tclin Proto-oncogene tyrosine-protein kinase ROS (2436 Activities)
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ALK Tclin ALK tyrosine kinase receptor (7132 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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MST1R Tchem Macrophage-stimulating protein receptor (2327 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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MET Hepatocyte growth factor receptor (19 Activities)
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Met TPR/MET fusion protein (51 Activities)
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Rattus norvegicus (775804 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: 392.34 | Molecular Weight (Monoisotopic): 392.0997 | AlogP: 4.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.41 | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -1.65 |
References
| 1. Zhan Z, Peng X, Liu Q, Chen F, Ji Y, Yao S, Xi Y, Lin Y, Chen T, Xu Y, Ai J, Geng M, Duan W.. (2016) Discovery of 6-(difluoro(6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)quinoline as a highly potent and selective c-Met inhibitor., 116 [PMID:27061987] [10.1016/j.ejmech.2016.03.076] |
Source
Source(1):