| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1934180
Max Phase: Preclinical
Molecular Formula: C21H16N4O2
Molecular Weight: 356.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2c(c1)nc(-c1ccccc1)c1nc(NC3CC3)ncc12
Standard InChI: InChI=1S/C21H16N4O2/c26-20(27)13-6-9-15-16-11-22-21(23-14-7-8-14)25-19(16)18(24-17(15)10-13)12-4-2-1-3-5-12/h1-6,9-11,14H,7-8H2,(H,26,27)(H,22,23,25)
Standard InChI Key: QMHQAKQXSBEHAC-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: 356.39 | Molecular Weight (Monoisotopic): 356.1273 | AlogP: 4.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.00 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.70 | CX Basic pKa: 2.86 | CX LogP: 3.54 | CX LogD: 0.55 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -0.80 |
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):