| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4285050
Max Phase: Preclinical
Molecular Formula: C28H34N2O5
Molecular Weight: 478.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc(OC)cc2)C1=O
Standard InChI: InChI=1S/C28H34N2O5/c1-3-4-5-6-7-8-9-10-11-12-20-24(31)26(33)23-22(18-13-15-19(34-2)16-14-18)21(17-29)28(30)35-27(23)25(20)32/h13-16,22,31H,3-12,30H2,1-2H3
Standard InChI Key: UBISHSASSXNLKV-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase II alpha/beta 1504 Activities
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 478.59 | Molecular Weight (Monoisotopic): 478.2468 | AlogP: 5.64 | #Rotatable Bonds: 12 |
| Polar Surface Area: 122.64 | 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: 1.36 | CX LogP: 5.88 | CX LogD: 3.60 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: 0.15 |
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):