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ID: ALA3623375
Max Phase: Preclinical
Molecular Formula: C25H31N7O3S
Molecular Weight: 509.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
Standard InChI: InChI=1S/C25H31N7O3S/c1-25(2,3)20-13-21(30-35-20)29-23(34)27-17-9-7-16(8-10-17)18-14-32-19(15-36-24(32)28-18)22(33)26-11-6-12-31(4)5/h7-10,13-15H,6,11-12H2,1-5H3,(H,26,33)(H2,27,29,30,34)
Standard InChI Key: VBYMFAOTZHNONG-UHFFFAOYSA-N
Associated Targets(Human)
U-251 (51189 Activities)
A2058 (690 Activities)
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A-375 (9258 Activities)
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CWR22R (2180 Activities)
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SW480 (6023 Activities)
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HCT-116 (91556 Activities)
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HT-29 (80576 Activities)
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SH-SY5Y (11521 Activities)
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Raji (5516 Activities)
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Jurkat (10389 Activities)
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NTRK2 Tclin Neurotrophic tyrosine kinase receptor type 2 (3279 Activities)
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SYK Tclin Tyrosine-protein kinase SYK (7372 Activities)
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RPS6KA1 Tchem Ribosomal protein S6 kinase alpha 1 (2796 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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PRKD2 Tchem Serine/threonine-protein kinase D2 (2847 Activities)
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PRKD1 Tchem Protein kinase C mu (1904 Activities)
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PAK4 Tchem Serine/threonine-protein kinase PAK 4 (3212 Activities)
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PAK2 Tchem Serine/threonine-protein kinase PAK 2 (1925 Activities)
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PAK1 Tchem Serine/threonine-protein kinase PAK 1 (2601 Activities)
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MAP3K9 Tchem Mitogen-activated protein kinase kinase kinase 9 (945 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
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LYN Tclin Tyrosine-protein kinase Lyn (4251 Activities)
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LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
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MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)
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JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
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ERN1 Tchem Serine/threonine-protein kinase/endoribonuclease IRE1 (1682 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
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FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)
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FES Tclin Tyrosine-protein kinase FES (2339 Activities)
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ERBB4 Tclin Receptor protein-tyrosine kinase erbB-4 (2748 Activities)
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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
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EPHB2 Tchem Ephrin type-B receptor 2 (1899 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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DMPK Tchem Myotonin-protein kinase (927 Activities)
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RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)
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CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)
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CDK7 Tchem Cyclin-dependent kinase 7 (1512 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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CAMK4 Tbio CaM kinase IV (2116 Activities)
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BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
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BMX Tchem Tyrosine-protein kinase BMX (1995 Activities)
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AXL Tchem Tyrosine-protein kinase receptor UFO (3469 Activities)
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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
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PRKAA1 Tclin AMP-activated protein kinase, alpha-1 subunit (2493 Activities)
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ABL2 Tchem Tyrosine-protein kinase ABL2 (1851 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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FLT4 Tclin Vascular endothelial growth factor receptor 3 (3216 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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PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)
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CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)
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KIT Tclin Stem cell growth factor receptor (10667 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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HeLa (62764 Activities)
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MV4-11 (7307 Activities)
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MDA-MB-231 (73002 Activities)
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MDA-MB-157 (173 Activities)
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MDA-MB-435 (38290 Activities)
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MDA-MB-453 (1139 Activities)
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MCF7 (126967 Activities)
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ZR-75-1 (953 Activities)
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BT-474 (2113 Activities)
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NCI-H1975 (4994 Activities)
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A549 (127892 Activities)
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HepG2 (196354 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 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: 509.64 | Molecular Weight (Monoisotopic): 509.2209 | AlogP: 4.67 | #Rotatable Bonds: 8 |
| Polar Surface Area: 116.80 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.23 | CX Basic pKa: 9.34 | CX LogP: 2.36 | CX LogD: 1.60 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -2.12 |
References
| 1. Lin XD, Yang HW, Ma S, Li WW, Zhang CH, Wang WJ, Xiang R, Li LL, Yang SY.. (2015) Discovery of 6-phenylimidazo[2,1-b]thiazole derivatives as a new type of FLT3 inhibitors., 25 (20): [PMID:26342867] [10.1016/j.bmcl.2015.08.068] |
Source
Source(1):