| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1934193
Max Phase: Preclinical
Molecular Formula: C19H11ClN2O3
Molecular Weight: 350.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2c(c1)nc(Oc1cccc(Cl)c1)c1ccncc12
Standard InChI: InChI=1S/C19H11ClN2O3/c20-12-2-1-3-13(9-12)25-18-15-6-7-21-10-16(15)14-5-4-11(19(23)24)8-17(14)22-18/h1-10H,(H,23,24)
Standard InChI Key: PMIJZUTXMUIHNA-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: 350.76 | Molecular Weight (Monoisotopic): 350.0458 | AlogP: 4.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.31 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.00 | CX Basic pKa: 4.58 | CX LogP: 3.36 | CX LogD: 0.99 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -1.05 |
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):