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ID: ALA3747489
Max Phase: Preclinical
Molecular Formula: C19H20F2N6O4S
Molecular Weight: 466.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCN(S(N)(=O)=O)CC3)nc21
Standard InChI: InChI=1S/C19H20F2N6O4S/c1-26-17-11(8-16(18(26)28)31-15-3-2-12(20)9-14(15)21)10-23-19(25-17)24-13-4-6-27(7-5-13)32(22,29)30/h2-3,8-10,13H,4-7H2,1H3,(H2,22,29,30)(H,23,24,25)
Standard InChI Key: MIRPOEPPAAEKAX-UHFFFAOYSA-N
Associated Targets(Human)
c-Jun N-terminal kinase 1 5038 Activities
Tyrosine-protein kinase ABL 18331 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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CDK2/Cyclin A2 2260 Activities
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Cyclin-dependent kinase 4/cyclin D1 2340 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Stem cell growth factor receptor 10667 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Epithelial discoidin domain-containing receptor 1 1050 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Insulin receptor 5558 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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MAP kinase ERK1 4725 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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Serine/threonine-protein kinase PAK 1 2601 Activities
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Serine/threonine-protein kinase PAK 4 3212 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Protein kinase C alpha 5923 Activities
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Serine/threonine-protein kinase PLK3 1916 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Rho-associated protein kinase 2 6206 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Death-associated protein kinase 3 2108 Activities
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HEK293 82097 Activities
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Associated Targets(non-human)
Mitogen-activated protein kinase 8 32 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: 466.47 | Molecular Weight (Monoisotopic): 466.1235 | AlogP: 1.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 132.44 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.44 | CX Basic pKa: 2.56 | CX LogP: 0.42 | CX LogD: 0.42 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -1.50 |
References
| 1. Simon-Szabó L, Kokas M, Greff Z, Boros S, Bánhegyi P, Zsákai L, Szántai-Kis C, Vantus T, Mandl J, Bánhegyi G, Vályi-Nagy I, Őrfi L, Ullrich A, Csala M, Kéri G.. (2016) Novel compounds reducing IRS-1 serine phosphorylation for treatment of diabetes., 26 (2): [PMID:26704265] [10.1016/j.bmcl.2015.11.099] |
Source
Source(1):