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ID: ALA3764798
Max Phase: Preclinical
Molecular Formula: C30H27F3N8O3
Molecular Weight: 604.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)N[C@@H](C)C(N)=O)[nH]nc4c3)c2)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C30H27F3N8O3/c1-16-13-35-15-41(16)23-10-19(9-20(11-23)30(31,32)33)28(43)38-22-5-3-4-18(8-22)14-36-21-6-7-24-25(12-21)39-40-26(24)29(44)37-17(2)27(34)42/h3-13,15,17,36H,14H2,1-2H3,(H2,34,42)(H,37,44)(H,38,43)(H,39,40)/t17-/m0/s1
Standard InChI Key: KCKJDURDBLOYPJ-KRWDZBQOSA-N
Associated Targets(Human)
IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)
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PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)
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MAPK3 Tchem MAP kinase ERK1 (4725 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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CCNE1 Tchem Cyclin-dependent kinase 2/cyclin E1 (1877 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1/cyclin B1 (1887 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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KIT Tclin Stem cell growth factor receptor (10667 Activities)
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BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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ALK Tclin ALK tyrosine kinase receptor (7132 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
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MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 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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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)
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MST1R Tchem Macrophage-stimulating protein receptor (2327 Activities)
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ROS1 Tclin Proto-oncogene tyrosine-protein kinase ROS (2436 Activities)
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SYK Tclin Tyrosine-protein kinase SYK (7372 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: 604.59 | Molecular Weight (Monoisotopic): 604.2158 | AlogP: 4.54 | #Rotatable Bonds: 9 |
| Polar Surface Area: 159.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.81 | CX Basic pKa: 6.62 | CX LogP: 3.02 | CX LogD: 2.97 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.17 | Np Likeness Score: -1.65 |
References
| 1. Aman W, Lee J, Kim M, Yang S, Jung H, Hah JM.. (2016) Discovery of highly selective CRAF inhibitors, 3-carboxamido-2H-indazole-6-arylamide: In silico FBLD design, synthesis and evaluation., 26 (4): [PMID:26810260] [10.1016/j.bmcl.2016.01.037] |
Source
Source(1):