| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4283669
Max Phase: Preclinical
Molecular Formula: C18H13N3O6
Molecular Weight: 367.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc([N+](=O)[O-])cc2)C1=O
Standard InChI: InChI=1S/C18H13N3O6/c1-2-10-14(22)16(24)13-12(8-3-5-9(6-4-8)21(25)26)11(7-19)18(20)27-17(13)15(10)23/h3-6,12,22H,2,20H2,1H3
Standard InChI Key: RQRWWEXPTYFKKO-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: 367.32 | Molecular Weight (Monoisotopic): 367.0804 | AlogP: 2.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 156.55 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.69 | CX Basic pKa: 1.36 | CX LogP: 1.98 | CX LogD: -0.68 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -0.47 |
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):