| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4289197
Max Phase: Preclinical
Molecular Formula: C29H36N2O6
Molecular Weight: 508.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc(OC)c(OC)c2)C1=O
Standard InChI: InChI=1S/C29H36N2O6/c1-4-5-6-7-8-9-10-11-12-13-19-25(32)27(34)24-23(18-14-15-21(35-2)22(16-18)36-3)20(17-30)29(31)37-28(24)26(19)33/h14-16,23,32H,4-13,31H2,1-3H3
Standard InChI Key: VGCSOLZXSNVKEV-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: 508.62 | Molecular Weight (Monoisotopic): 508.2573 | AlogP: 5.65 | #Rotatable Bonds: 13 |
| Polar Surface Area: 131.87 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.02 | CX Basic pKa: 1.36 | CX LogP: 5.73 | CX LogD: 3.37 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: 0.20 |
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):