| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1934186
Max Phase: Preclinical
Molecular Formula: C19H12ClN3O
Molecular Weight: 333.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ccncc12
Standard InChI: InChI=1S/C19H12ClN3O/c20-13-4-1-11(2-5-13)18-15-7-8-22-10-16(15)14-6-3-12(19(21)24)9-17(14)23-18/h1-10H,(H2,21,24)
Standard InChI Key: LOJQISPFNMBOGL-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: 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: 333.78 | Molecular Weight (Monoisotopic): 333.0669 | AlogP: 4.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.87 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.14 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -1.07 |
References
| 1. Haddach M, Pierre F, Regan CF, Borsan C, Michaux J, Stefan E, Kerdoncuff P, Schwaebe MK, Chua PC, Siddiqui-Jain A, Macalino D, Drygin D, O'Brien SE, Rice WG, Ryckman DM.. (2012) Synthesis and SAR of inhibitors of protein kinase CK2: novel tricyclic quinoline analogs., 22 (1): [PMID:22169261] [10.1016/j.bmcl.2011.11.087] |
Source
Source(1):