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ID: ALA3102948
Max Phase: Preclinical
Molecular Formula: C23H22N2O4
Molecular Weight: 390.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)cc1OC
Standard InChI: InChI=1S/C23H22N2O4/c1-26-19-7-5-14(10-21(19)28-3)16-9-17-18(13-25-23(17)24-12-16)15-6-8-20(27-2)22(11-15)29-4/h5-13H,1-4H3,(H,24,25)
Standard InChI Key: BAQPWVGCKOCBIN-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-alpha subunit 12269 Activities
Stem cell growth factor receptor 10667 Activities
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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 AKT2 4301 Activities
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ALK tyrosine kinase receptor 7132 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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AMP-activated protein kinase, alpha-2 subunit 1328 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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CaM kinase I alpha 1664 Activities
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Cyclin-dependent kinase 4 2749 Activities
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Cyclin-dependent kinase 9 2495 Activities
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Cell division cycle 2-like protein kinase 6 553 Activities
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Serine/threonine-protein kinase 17A 1791 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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MAP kinase ERK1 4725 Activities
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Focal adhesion kinase 1 4730 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Fibroblast growth factor receptor 2 3405 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Tyrosine-protein kinase JAK1 8569 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Dual specificity mitogen-activated protein kinase kinase 2 1262 Activities
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Hepatocyte growth factor receptor 10718 Activities
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MAP kinase p38 alpha 12866 Activities
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Serine/threonine-protein kinase PAK 1 2601 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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3-phosphoinositide dependent protein kinase-1 3758 Activities
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PI3-kinase p110-beta subunit 4044 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rho-associated protein kinase 1 4723 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Associated Targets(non-human)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 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: 390.44 | Molecular Weight (Monoisotopic): 390.1580 | AlogP: 4.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.96 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -0.19 |
References
| 1. Gourdain S, Dairou J, Denhez C, Bui LC, Rodrigues-Lima F, Janel N, Delabar JM, Cariou K, Dodd RH.. (2013) Development of DANDYs, new 3,5-diaryl-7-azaindoles demonstrating potent DYRK1A kinase inhibitory activity., 56 (23): [PMID:24188002] [10.1021/jm401049v] |
| 2. Lee S, Lee H, Kim J, Lee S, Kim SJ, Choi BS, Hong SS, Hong S.. (2014) Development and biological evaluation of potent and selective c-KIT(D816V) inhibitors., 57 (15): [PMID:25004409] [10.1021/jm500413g] |
Source
Source(1):