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ID: ALA1884711
Max Phase: Preclinical
Molecular Formula: C17H14N6
Molecular Weight: 302.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cncc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)c1
Standard InChI: InChI=1S/C17H14N6/c1-2-12(9-18-6-1)10-20-16-5-7-19-17(22-16)13-3-4-15-14(8-13)11-21-23-15/h1-9,11H,10H2,(H,21,23)(H,19,20,22)
Standard InChI Key: YCEAZZWLNZYSCL-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
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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: 302.34 | Molecular Weight (Monoisotopic): 302.1280 | AlogP: 3.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.32 | CX Basic pKa: 5.73 | CX LogP: 2.48 | CX LogD: 2.47 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -2.01 |
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):