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ID: ALA1885536
Max Phase: Preclinical
Molecular Formula: C18H13N3O4
Molecular Weight: 335.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cc(-c2ccc3c(c2)OCO3)nc(Nc2ccc3c(c2)OCO3)n1
Standard InChI: InChI=1S/C18H13N3O4/c1-3-14-16(24-9-22-14)7-11(1)13-5-6-19-18(21-13)20-12-2-4-15-17(8-12)25-10-23-15/h1-8H,9-10H2,(H,19,20,21)
Standard InChI Key: OAUMCWJJYNUCIM-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificty protein kinase CLK1 2189 Activities
Dual specificity protein kinase CLK2 3942 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Dual specificity protein kinase CLK4 4053 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 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: 335.32 | Molecular Weight (Monoisotopic): 335.0906 | AlogP: 3.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.72 | CX Basic pKa: 2.12 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -0.90 |
References
| 1. PubChem BioAssay data set, |
| 2. Coombs TC, Tanega C, Shen M, Wang JL, Auld DS, Gerritz SW, Schoenen FJ, Thomas CJ, Aubé J.. (2013) Small-molecule pyrimidine inhibitors of the cdc2-like (Clk) and dual specificity tyrosine phosphorylation-regulated (Dyrk) kinases: development of chemical probe ML315., 23 (12): [PMID:23642479] [10.1016/j.bmcl.2013.02.096] |
Source
Source(2):