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ID: ALA86921
Max Phase: Preclinical
Molecular Formula: C18H18N2O
Molecular Weight: 278.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/C=C2\C(=O)N(C)c3ccccc32)cc1
Standard InChI: InChI=1S/C18H18N2O/c1-19(2)14-10-8-13(9-11-14)12-16-15-6-4-5-7-17(15)20(3)18(16)21/h4-12H,1-3H3/b16-12-
Standard InChI Key: TUNFCKFZFPSXAU-VBKFSLOCSA-N
Associated Targets(Human)
PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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APP Tclin Amyloid-beta A4 protein (8510 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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Associated Targets(non-human)
Flt1 Vascular endothelial growth factor receptor 1 (61 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: 278.36 | Molecular Weight (Monoisotopic): 278.1419 | AlogP: 3.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.62 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -0.89 |
References
| 1. Sun L, Tran N, Tang F, App H, Hirth P, McMahon G, Tang C.. (1998) Synthesis and biological evaluations of 3-substituted indolin-2-ones: a novel class of tyrosine kinase inhibitors that exhibit selectivity toward particular receptor tyrosine kinases., 41 (14): [PMID:9651163] [10.1021/jm980123i] |
| 2. Chu W, Zhou D, Gaba V, Liu J, Li S, Peng X, Xu J, Dhavale D, Bagchi DP, d'Avignon A, Shakerdge NB, Bacskai BJ, Tu Z, Kotzbauer PT, Mach RH.. (2015) Design, Synthesis, and Characterization of 3-(Benzylidene)indolin-2-one Derivatives as Ligands for α-Synuclein Fibrils., 58 (15): [PMID:26177091] [10.1021/acs.jmedchem.5b00571] |
Source
Source(1):