| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4290850
Max Phase: Preclinical
Molecular Formula: C28H34N2O8
Molecular Weight: 526.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C(=O)OC)C2c2ccc([N+](=O)[O-])cc2)C1=O
Standard InChI: InChI=1S/C28H34N2O8/c1-3-4-5-6-7-8-9-10-11-12-19-23(31)25(33)21-20(17-13-15-18(16-14-17)30(35)36)22(28(34)37-2)27(29)38-26(21)24(19)32/h13-16,20,31H,3-12,29H2,1-2H3
Standard InChI Key: CBGHVWIYYDAKAU-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: 526.59 | Molecular Weight (Monoisotopic): 526.2315 | AlogP: 5.19 | #Rotatable Bonds: 13 |
| Polar Surface Area: 159.06 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.03 | CX Basic pKa: | CX LogP: 6.14 | CX LogD: 3.79 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.12 | Np Likeness Score: 0.12 |
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):