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ID: ALA3758768
Max Phase: Preclinical
Molecular Formula: C20H17N3O2S
Molecular Weight: 363.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CO)ccc1-c1cc2c(Nc3ccccc3)ncnc2s1
Standard InChI: InChI=1S/C20H17N3O2S/c1-25-17-9-13(11-24)7-8-15(17)18-10-16-19(21-12-22-20(16)26-18)23-14-5-3-2-4-6-14/h2-10,12,24H,11H2,1H3,(H,21,22,23)
Standard InChI Key: RNJBDSKCYVELPW-UHFFFAOYSA-N
Associated Targets(Human)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
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BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
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CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)
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CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)
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CSK Tchem Tyrosine-protein kinase CSK (2395 Activities)
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EPHA1 Tchem Ephrin type-A receptor 1 (1040 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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FER Tclin Tyrosine-protein kinase FER (2362 Activities)
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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)
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FGR Tchem Tyrosine-protein kinase FGR (1748 Activities)
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FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)
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FLT4 Tclin Vascular endothelial growth factor receptor 3 (3216 Activities)
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FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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HCK Tclin Tyrosine-protein kinase HCK (2743 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 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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KIT Tclin Stem cell growth factor receptor (10667 Activities)
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LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
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LYN Tclin Tyrosine-protein kinase Lyn (4251 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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MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
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MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
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MAPKAPK2 Tchem MAP kinase-activated protein kinase 2 (4814 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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NEK1 Tchem Serine/threonine-protein kinase Nek1 (1886 Activities)
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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
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PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
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PIM2 Tchem Serine/threonine-protein kinase PIM2 (5873 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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PRKACA Tchem cAMP-dependent protein kinase alpha-catalytic subunit (3475 Activities)
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PRKCA Tchem Protein kinase C alpha (5923 Activities)
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PRKCB Tchem Protein kinase C beta (4071 Activities)
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PRKCQ Tchem Protein kinase C theta (3319 Activities)
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PTK2 Tclin Focal adhesion kinase 1 (4730 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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TSSK2 Tchem Testis-specific serine/threonine-protein kinase 2 (1720 Activities)
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SYK Tclin Tyrosine-protein kinase SYK (7372 Activities)
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TEK Tclin Tyrosine-protein kinase TIE-2 (3348 Activities)
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YES1 Tclin Tyrosine-protein kinase YES (2781 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: 363.44 | Molecular Weight (Monoisotopic): 363.1041 | AlogP: 4.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.07 | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -0.95 |
References
| 1. Bugge S, Buene AF, Jurisch-Yaksi N, Moen IU, Skjønsfjell EM, Sundby E, Hoff BH.. (2016) Extended structure-activity study of thienopyrimidine-based EGFR inhibitors with evaluation of drug-like properties., 107 [PMID:26599532] [10.1016/j.ejmech.2015.11.012] |
Source
Source(1):