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ID: ALA2163772
Max Phase: Preclinical
Molecular Formula: C17H11NO3
Molecular Weight: 277.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc2oc3ncc(O)c(-c4ccccc4)c3c2c1
Standard InChI: InChI=1S/C17H11NO3/c19-11-6-7-14-12(8-11)16-15(10-4-2-1-3-5-10)13(20)9-18-17(16)21-14/h1-9,19-20H
Standard InChI Key: XOXWOPNBJDVSJP-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase I alpha 2581 Activities
Serine/threonine-protein kinase WEE1 1772 Activities
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CDK6/cyclin D1 322 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Protein kinase C iota 2821 Activities
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Protein kinase C epsilon 1520 Activities
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Protein kinase C gamma 2471 Activities
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Protein kinase C alpha 5923 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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Cyclin-dependent kinase 2/cyclin E 1410 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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Associated Targets(non-human)
Glycogen synthase kinase-3 beta 81 Activities
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Cdk5-Cdk5r1 complex 1 Activities
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N2a 708 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: 277.28 | Molecular Weight (Monoisotopic): 277.0739 | AlogP: 4.06 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.97 | CX Basic pKa: 1.08 | CX LogP: 3.34 | CX LogD: 3.33 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.55 | Np Likeness Score: 0.19 |
References
| 1. Tell V, Holzer M, Herrmann L, Mahmoud KA, Schächtele C, Totzke F, Hilgeroth A.. (2012) Multitargeted drug development: Discovery and profiling of dihydroxy substituted 1-aza-9-oxafluorenes as lead compounds targeting Alzheimer disease relevant kinases., 22 (22): [PMID:23039927] [10.1016/j.bmcl.2012.09.006] |
Source
Source(1):