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ID: ALA5206613
Max Phase: Preclinical
Molecular Formula: C22H20F2N6
Molecular Weight: 406.44
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(NCc3ccc(F)cc3F)nc2c1
Standard InChI: InChI=1S/C22H20F2N6/c1-12-2-7-16-19(8-12)26-22(25-11-14-5-6-15(23)9-17(14)24)28-21(16)27-20-10-18(29-30-20)13-3-4-13/h2,5-10,13H,3-4,11H2,1H3,(H3,25,26,27,28,29,30)
Standard InChI Key: CYMJCVZONIXLKV-UHFFFAOYSA-N
Associated Targets(Human)
NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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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KM12 (47707 Activities)
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MCF7 (126967 Activities)
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THLE-2 (239 Activities)
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PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)
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ROS1 Tclin Proto-oncogene tyrosine-protein kinase ROS (2436 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)
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PLK4 Tchem Serine/threonine-protein kinase PLK4 (1882 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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ALK Tclin ALK tyrosine kinase receptor (7132 Activities)
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STK25 Tchem Serine/threonine-protein kinase 25 (577 Activities)
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LIMK1 Tchem LIM domain kinase 1 (2329 Activities)
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JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)
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STK16 Tchem Serine/threonine-protein kinase 16 (910 Activities)
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TEK Tclin Tyrosine-protein kinase TIE-2 (3348 Activities)
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MELK Tchem Maternal embryonic leucine zipper kinase (3491 Activities)
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BLK Tchem Tyrosine-protein kinase BLK (2498 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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PAK4 Tchem Serine/threonine-protein kinase PAK 4 (3212 Activities)
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CDK9 Tchem Cyclin-dependent kinase 9 (2495 Activities)
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DDR1 Tchem Epithelial discoidin domain-containing receptor 1 (1050 Activities)
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FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)
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PAK1 Tchem Serine/threonine-protein kinase PAK 1 (2601 Activities)
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PRKCA Tchem Protein kinase C alpha (5923 Activities)
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BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
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MINK1 Tchem Misshapen-like kinase 1 (2339 Activities)
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PRKACB Tchem cAMP-dependent protein kinase (PKA) (929 Activities)
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TBK1 Tchem Serine/threonine-protein kinase TBK1 (3746 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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CHEK2 Tchem Serine/threonine-protein kinase Chk2 (4015 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)
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BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
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NEK1 Tchem Serine/threonine-protein kinase Nek1 (1886 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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A549 (127892 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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Properties
| Molecular Weight: 406.44 | Molecular Weight (Monoisotopic): 406.1718 | AlogP: 5.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.98 | CX Basic pKa: 5.86 | CX LogP: 5.66 | CX LogD: 5.64 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -1.77 |
References
| 1. Wu T, Qin Q, Lv R, Liu N, Yin W, Hao C, Sun Y, Zhang C, Sun Y, Zhao D, Cheng M.. (2022) Discovery of quinazoline derivatives CZw-124 as a pan-TRK inhibitor with potent anticancer effects in vitro and in vivo., 238 [PMID:35617855] [10.1016/j.ejmech.2022.114451] |
Source
Source(1):