| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3793474
Max Phase: Preclinical
Molecular Formula: C19H12ClN3O2S
Molecular Weight: 381.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1
Standard InChI: InChI=1S/C19H12ClN3O2S/c20-13-5-1-11(2-6-13)15-9-26-18-16(15)17(21-10-22-18)23-14-7-3-12(4-8-14)19(24)25/h1-10H,(H,24,25)(H,21,22,23)
Standard InChI Key: HKTPYABMSOROAE-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase II 1406 Activities
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: 381.84 | Molecular Weight (Monoisotopic): 381.0339 | AlogP: 5.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.11 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.63 | CX Basic pKa: 3.10 | CX LogP: 5.09 | CX LogD: 2.52 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.58 |
References
| 1. Ostrynska OV, Balanda AO, Bdzhola VG, Golub AG, Kotey IM, Kukharenko OP, Gryshchenko AA, Briukhovetska NV, Yarmoluk SM.. (2016) Design and synthesis of novel protein kinase CK2 inhibitors on the base of 4-aminothieno[2,3-d]pyrimidines., 115 [PMID:27017545] [10.1016/j.ejmech.2016.03.004] |
Source
Source(1):