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ID: ALA3754324
Max Phase: Preclinical
Molecular Formula: C22H21Cl2N3O2
Molecular Weight: 430.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1
Standard InChI: InChI=1S/C22H21Cl2N3O2/c1-26-10-12-27(13-11-26)17-5-3-16(4-6-17)25-22(28)21-9-8-20(29-21)18-14-15(23)2-7-19(18)24/h2-9,14H,10-13H2,1H3,(H,25,28)
Standard InChI Key: QHZBBYLAKDGXAM-UHFFFAOYSA-N
Associated Targets(Human)
TNIK Tchem TRAF2- and NCK-interacting kinase (1174 Activities)
ALK Tclin ALK tyrosine kinase receptor (7132 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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GSK3A Tclin Glycogen synthase kinase-3 (736 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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SYK Tclin Tyrosine-protein kinase SYK (7372 Activities)
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NCI-H1703 (410 Activities)
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LoVo (4724 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: 430.33 | Molecular Weight (Monoisotopic): 429.1011 | AlogP: 5.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.85 | CX LogP: 4.86 | CX LogD: 4.27 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.89 |
References
| 1. Bujak A, Stefaniak F, Zdzalik D, Grygielewicz P, Dymek B, Zagozda M, Gunerka P, Lamparska-Przybysz M, Dubiel K, Wieczorek M, Dzwonek K. (2015) Discovery of TRAF-2 and NCK-interacting kinase (TNIK) inhibitors by ligand-based virtual screening methods, 6 (8): [10.1039/C5MD00090D] |
Source
Source(1):