| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647986
Max Phase: Preclinical
Molecular Formula: C15H11N3O2S
Molecular Weight: 297.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(Nc2nc(-c3ccccn3)cs2)c1
Standard InChI: InChI=1S/C15H11N3O2S/c19-14(20)10-4-3-5-11(8-10)17-15-18-13(9-21-15)12-6-1-2-7-16-12/h1-9H,(H,17,18)(H,19,20)
Standard InChI Key: AHNQVGWWBKRTON-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase II alpha'/ beta 96 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 297.34 | Molecular Weight (Monoisotopic): 297.0572 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.11 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.74 | CX Basic pKa: 1.19 | CX LogP: 3.62 | CX LogD: 1.01 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -1.79 |
References
| 1. Lindenblatt D, Nickelsen A, Applegate VM, Jose J, Niefind K.. (2020) Structural and Mechanistic Basis of the Inhibitory Potency of Selected 2-Aminothiazole Compounds on Protein Kinase CK2., 63 (14): [PMID:32589844] [10.1021/acs.jmedchem.0c00587] |
Source
Source(1):