| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1934319
Max Phase: Preclinical
Molecular Formula: C20H13ClN2O2
Molecular Weight: 348.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2c(c1)nc(Cc1cccc(Cl)c1)c1ccncc12
Standard InChI: InChI=1S/C20H13ClN2O2/c21-14-3-1-2-12(8-14)9-18-16-6-7-22-11-17(16)15-5-4-13(20(24)25)10-19(15)23-18/h1-8,10-11H,9H2,(H,24,25)
Standard InChI Key: RTRRWIJIXBUDIU-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: 348.79 | Molecular Weight (Monoisotopic): 348.0666 | AlogP: 4.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.08 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.01 | CX Basic pKa: 4.64 | CX LogP: 3.21 | CX LogD: 0.88 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -0.82 |
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):