| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4286864
Max Phase: Preclinical
Molecular Formula: C23H32N2O4
Molecular Weight: 400.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2CC)C1=O
Standard InChI: InChI=1S/C23H32N2O4/c1-3-5-6-7-8-9-10-11-12-13-16-19(26)21(28)18-15(4-2)17(14-24)23(25)29-22(18)20(16)27/h15,26H,3-13,25H2,1-2H3
Standard InChI Key: DZJMOSQBZNHXEF-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase II alpha/beta 1504 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: 400.52 | Molecular Weight (Monoisotopic): 400.2362 | AlogP: 4.88 | #Rotatable Bonds: 11 |
| Polar Surface Area: 113.41 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.30 | CX Basic pKa: 1.56 | CX LogP: 5.35 | CX LogD: 3.27 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: 0.45 |
References
| 1. Martín-Acosta P, Haider S, Amesty Á, Aichele D, Jose J, Estévez-Braun A.. (2018) A new family of densely functionalized fused-benzoquinones as potent human protein kinase CK2 inhibitors., 144 [PMID:29288942] [10.1016/j.ejmech.2017.12.058] |
Source
Source(1):