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ID: ALA4446835
Max Phase: Preclinical
Molecular Formula: C24H20N6O3
Molecular Weight: 440.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)cc1
Standard InChI: InChI=1S/C24H20N6O3/c1-4-18(31)26-14-6-8-15(9-7-14)30-21(19-20(29-30)24(32)28-27-23(19)25)22-13(3)16-11-12(2)5-10-17(16)33-22/h4-11H,1H2,2-3H3,(H2,25,27)(H,26,31)(H,28,32)
Standard InChI Key: HKMTYQNMRIBAHX-UHFFFAOYSA-N
Associated Targets(Human)
FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
KG-1 (867 Activities)
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FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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FGFR4 Tclin Fibroblast growth factor receptor 4 (3668 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)
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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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ALK Tclin ALK tyrosine kinase receptor (7132 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
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ERBB4 Tclin Receptor protein-tyrosine kinase erbB-4 (2748 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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SNU-16 (476 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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
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Properties
| Molecular Weight: 440.46 | Molecular Weight (Monoisotopic): 440.1597 | AlogP: 3.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 131.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.72 | CX Basic pKa: 0.75 | CX LogP: 3.32 | CX LogD: 3.31 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -0.90 |
References
| 1. Wang Y, Dai Y, Wu X, Li F, Liu B, Li C, Liu Q, Zhou Y, Wang B, Zhu M, Cui R, Tan X, Xiong Z, Liu J, Tan M, Xu Y, Geng M, Jiang H, Liu H, Ai J, Zheng M.. (2019) Discovery and Development of a Series of Pyrazolo[3,4-d]pyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design., 62 (16): [PMID:31335138] [10.1021/acs.jmedchem.9b00510] |
| 2. Li C, Dai Y, Kong X, Wang B, Peng X, Wu H, Shen Y, Yang Y, Ji Y, Wang D, Li S, Li X, Shi Y, Geng M, Zheng M, Ai J, Liu H.. (2023) Structural Optimization of Fibroblast Growth Factor Receptor Inhibitors for Treating Solid Tumors., 66 (5): [PMID:36802596] [10.1021/acs.jmedchem.2c01507] |
Source
Source(1):