| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4283573
Max Phase: Preclinical
Molecular Formula: C27H31N3O6
Molecular Weight: 493.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc([N+](=O)[O-])cc2)C1=O
Standard InChI: InChI=1S/C27H31N3O6/c1-2-3-4-5-6-7-8-9-10-11-19-23(31)25(33)22-21(17-12-14-18(15-13-17)30(34)35)20(16-28)27(29)36-26(22)24(19)32/h12-15,21,31H,2-11,29H2,1H3
Standard InChI Key: IZEABQVXCWORIV-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 493.56 | Molecular Weight (Monoisotopic): 493.2213 | AlogP: 5.54 | #Rotatable Bonds: 12 |
| Polar Surface Area: 156.55 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.90 | CX Basic pKa: 1.36 | CX LogP: 5.98 | CX LogD: 3.52 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.17 | Np Likeness Score: -0.13 |
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):