| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4293683
Max Phase: Preclinical
Molecular Formula: C26H31N3O4
Molecular Weight: 449.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccncc2)C1=O
Standard InChI: InChI=1S/C26H31N3O4/c1-2-3-4-5-6-7-8-9-10-11-18-22(30)24(32)21-20(17-12-14-29-15-13-17)19(16-27)26(28)33-25(21)23(18)31/h12-15,20,30H,2-11,28H2,1H3
Standard InChI Key: MHUKTLIQBRVPAF-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: 449.55 | Molecular Weight (Monoisotopic): 449.2315 | AlogP: 5.03 | #Rotatable Bonds: 11 |
| Polar Surface Area: 126.30 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.09 | CX Basic pKa: 3.60 | CX LogP: 4.66 | CX LogD: 2.52 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: 0.06 |
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):