| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180822
Max Phase: Preclinical
Molecular Formula: C9H6BrN3
Molecular Weight: 236.07
Associated Items:
Representations
Canonical SMILES: N#CCc1n[nH]c2ccc(Br)cc12
Standard InChI: InChI=1S/C9H6BrN3/c10-6-1-2-8-7(5-6)9(3-4-11)13-12-8/h1-2,5H,3H2,(H,12,13)
Standard InChI Key: RPIYPKMKTJJQST-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: 236.07 | Molecular Weight (Monoisotopic): 234.9745 | AlogP: 2.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.51 | CX Basic pKa: 1.12 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.83 | Np Likeness Score: -1.52 |
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):