| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203610
Max Phase: Preclinical
Molecular Formula: C10H6Br2N2
Molecular Weight: 313.98
Associated Items:
Representations
Canonical SMILES: N#CCc1c[nH]c2cc(Br)c(Br)cc12
Standard InChI: InChI=1S/C10H6Br2N2/c11-8-3-7-6(1-2-13)5-14-10(7)4-9(8)12/h3-5,14H,1H2
Standard InChI Key: IBHIVCKQKQCHPQ-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase II alpha 3512 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 313.98 | Molecular Weight (Monoisotopic): 311.8898 | AlogP: 3.76 | #Rotatable Bonds: 1 |
| Polar Surface Area: 39.58 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.65 | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.86 | Np Likeness Score: -0.04 |
References
| 1. Brear P, De Fusco C, Atkinson EL, Iegre J, Francis-Newton NJ, Venkitaraman AR, Hyvönen M, Spring DR.. (2022) A fragment-based approach leading to the discovery of inhibitors of CK2α with a novel mechanism of action., 13 (11.0): [PMID:36426237] [10.1039/d2md00161f] |
Source
Source(1):