| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1934179
Max Phase: Preclinical
Molecular Formula: C19H12N4O3
Molecular Weight: 344.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cccc(-c2nc3cc(C(=O)O)ccc3c3cncnc23)c1
Standard InChI: InChI=1S/C19H12N4O3/c20-18(24)11-3-1-2-10(6-11)16-17-14(8-21-9-22-17)13-5-4-12(19(25)26)7-15(13)23-16/h1-9H,(H2,20,24)(H,25,26)
Standard InChI Key: WRIRTVYNDFTPPB-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: 344.33 | Molecular Weight (Monoisotopic): 344.0909 | AlogP: 2.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 119.06 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: 1.19 | CX LogP: 2.12 | CX LogD: -1.21 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -0.87 |
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):