| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4635554
Max Phase: Preclinical
Molecular Formula: C16H11ClN2O3S
Molecular Weight: 346.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1O
Standard InChI: InChI=1S/C16H11ClN2O3S/c17-10-3-1-9(2-4-10)13-8-23-16(19-13)18-11-5-6-12(15(21)22)14(20)7-11/h1-8,20H,(H,18,19)(H,21,22)
Standard InChI Key: NSPLXNBEHSXYHJ-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: 346.80 | Molecular Weight (Monoisotopic): 346.0179 | AlogP: 4.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.45 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.34 | CX Basic pKa: 1.82 | CX LogP: 5.20 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -1.53 |
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):