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ID: ALA4072731
Max Phase: Preclinical
Molecular Formula: C25H26N6O2
Molecular Weight: 442.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)ccc1N1CCOCC1
Standard InChI: InChI=1S/C25H26N6O2/c1-16-15-20(7-8-22(16)31-11-13-33-14-12-31)28-25(32)27-19-5-3-18(4-6-19)21-9-10-26-24-23(21)17(2)29-30-24/h3-10,15H,11-14H2,1-2H3,(H,26,29,30)(H2,27,28,32)
Standard InChI Key: JJRJKCCMGSERLB-UHFFFAOYSA-N
Associated Targets(Human)
GISTT1 191 Activities
Tyrosine-protein kinase ABL 18331 Activities
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Stem cell growth factor receptor 10667 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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HERG 29587 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Tyrosine-protein kinase ABL2 1851 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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MEG-01 204 Activities
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K562 73714 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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GIST882 21 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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KU812 cell line 232 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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CHO 4503 Activities
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BaF3 4657 Activities
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Liver 4264 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
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Properties
| Molecular Weight: 442.52 | Molecular Weight (Monoisotopic): 442.2117 | AlogP: 4.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.24 | CX Basic pKa: 2.70 | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -1.62 |
References
| 1. Lu Y, Mao F, Li X, Zheng X, Wang M, Xu Q, Zhu J, Li J.. (2017) Discovery of Potent, Selective Stem Cell Factor Receptor/Platelet Derived Growth Factor Receptor Alpha (c-KIT/PDGFRα) Dual Inhibitor for the Treatment of Imatinib-Resistant Gastrointestinal Stromal Tumors (GISTs)., 60 (12): [PMID:28541695] [10.1021/acs.jmedchem.7b00468] |
Source
Source(1):