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ID: ALA3358999
Max Phase: Preclinical
Molecular Formula: C20H20N2O6
Molecular Weight: 384.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2c[nH]c(=O)c(-c3cc(OC)c(OC)c(OC)c3)n2)ccc1O
Standard InChI: InChI=1S/C20H20N2O6/c1-25-15-7-11(5-6-14(15)23)13-10-21-20(24)18(22-13)12-8-16(26-2)19(28-4)17(9-12)27-3/h5-10,23H,1-4H3,(H,21,24)
Standard InChI Key: XRMSZZGPKBSNTA-UHFFFAOYSA-N
Associated Targets(Human)
Vascular endothelial growth factor receptor 2 20924 Activities
Platelet-derived growth factor receptor beta 5195 Activities
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Stem cell growth factor receptor 10667 Activities
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Tyrosine-protein kinase receptor RET 6732 Activities
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Homeodomain-interacting protein kinase 4 1718 Activities
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Dual specificity protein kinase CLK4 4053 Activities
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Serine/threonine-protein kinase RIPK2 1546 Activities
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Serine/threonine-protein kinase 17B 773 Activities
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Activin receptor type-2B 540 Activities
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Leucine-rich repeat serine/threonine-protein kinase 2 6390 Activities
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Dual specificity protein kinase CLK2 3942 Activities
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Activin receptor type-1 1516 Activities
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Death-associated protein kinase 1 1664 Activities
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Maternal embryonic leucine zipper kinase 3491 Activities
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Ribosomal protein S6 kinase alpha 6 2027 Activities
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Serine/threonine-protein kinase receptor R3 538 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 3 1018 Activities
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Death-associated protein kinase 3 2108 Activities
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Serine/threonine-protein kinase PIM3 4133 Activities
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Dual specificty protein kinase CLK1 2189 Activities
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Death-associated protein kinase 2 740 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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TGF-beta receptor type II 795 Activities
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Ribosomal protein S6 kinase alpha 2 2184 Activities
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Homeodomain-interacting protein kinase 2 1644 Activities
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NT-3 growth factor receptor 2338 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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Tyrosine-protein kinase FGR 1748 Activities
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Serine/threonine-protein kinase MST1 2643 Activities
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Fibroblast growth factor receptor 2 3405 Activities
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NUAK family SNF1-like kinase 1 1769 Activities
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Vascular endothelial growth factor receptor 3 3216 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Homeodomain-interacting protein kinase 1 1559 Activities
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Tyrosine-protein kinase BLK 2498 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Serine/threonine-protein kinase SIK2 1467 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Proto-oncogene tyrosine-protein kinase MER 2687 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 4 692 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 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: 384.39 | Molecular Weight (Monoisotopic): 384.1321 | AlogP: 2.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.90 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.52 | CX Basic pKa: 0.72 | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: 0.04 |
References
| 1. Horbert R, Pinchuk B, Johannes E, Schlosser J, Schmidt D, Cappel D, Totzke F, Schächtele C, Peifer C.. (2015) Optimization of potent DFG-in inhibitors of platelet derived growth factor receptorβ (PDGF-Rβ) guided by water thermodynamics., 58 (1): [PMID:25007344] [10.1021/jm500373x] |
Source
Source(1):