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ID: ALA5184713
Max Phase: Preclinical
Molecular Formula: C10H7BrN2
Molecular Weight: 235.08
Associated Items:
Representations
Canonical SMILES: N#CCc1c[nH]c2ccc(Br)cc12
Standard InChI: InChI=1S/C10H7BrN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3H2
Standard InChI Key: QPEAZVAMEMXQHF-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase II alpha 3512 Activities
HCT-116 91556 Activities
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A549 127892 Activities
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Jurkat 10389 Activities
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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 |
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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: 235.08 | Molecular Weight (Monoisotopic): 233.9793 | AlogP: 3.00 | #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: 13.69 | CX Basic pKa: | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.81 | Np Likeness Score: -0.55 |
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):