| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2392239
Max Phase: Preclinical
Molecular Formula: C21H16N4O2
Molecular Weight: 356.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2ncc(CNc3ccnc(-c4ccc5c(c4)OCO5)n3)cc2c1
Standard InChI: InChI=1S/C21H16N4O2/c1-2-4-17-15(3-1)9-14(11-23-17)12-24-20-7-8-22-21(25-20)16-5-6-18-19(10-16)27-13-26-18/h1-11H,12-13H2,(H,22,24,25)
Standard InChI Key: NRDOHGOYRQETBJ-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity protein kinase CLK4 4053 Activities
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 356.39 | Molecular Weight (Monoisotopic): 356.1273 | AlogP: 4.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.58 | CX LogP: 4.15 | CX LogD: 4.14 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.16 |
References
| 1. 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(1):