| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4279616
Max Phase: Preclinical
Molecular Formula: C14H12N4O2S
Molecular Weight: 300.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=N)c1nc2ccc3ncn(C4CC4)c(=O)c3c2s1
Standard InChI: InChI=1S/C14H12N4O2S/c1-20-12(15)13-17-9-5-4-8-10(11(9)21-13)14(19)18(6-16-8)7-2-3-7/h4-7,15H,2-3H2,1H3
Standard InChI Key: YJGOBAYVKWEVDD-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificty protein kinase CLK1 2189 Activities
Associated Targets(non-human)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 300.34 | Molecular Weight (Monoisotopic): 300.0681 | AlogP: 2.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.99 | CX LogP: 1.71 | CX LogD: 1.71 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: -0.73 |
References
| 1. Jarhad DB, Mashelkar KK, Kim HR, Noh M, Jeong LS.. (2018) Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase 1A (DYRK1A) Inhibitors as Potential Therapeutics., 61 (22): [PMID:29985601] [10.1021/acs.jmedchem.8b00185] |
Source
Source(1):