| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4467571
Max Phase: Preclinical
Molecular Formula: C17H13F2N3O3S
Molecular Weight: 377.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncc(-c2ccc(S(N)(=O)=O)cc2)cc1-c1cc(F)c(O)c(F)c1
Standard InChI: InChI=1S/C17H13F2N3O3S/c18-14-6-10(7-15(19)16(14)23)13-5-11(8-22-17(13)20)9-1-3-12(4-2-9)26(21,24)25/h1-8,23H,(H2,20,22)(H2,21,24,25)
Standard InChI Key: MTBXQYCZMOAADV-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase VRK1 258 Activities
Serine/threonine-protein kinase VRK2 740 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HeLa 62764 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: Unknown | 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: 377.37 | Molecular Weight (Monoisotopic): 377.0646 | AlogP: 2.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 119.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.41 | CX Basic pKa: 5.94 | CX LogP: 2.22 | CX LogD: 2.08 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -0.80 |
References
| 1. Serafim RAM, de Souza Gama FH, Dutra LA, Dos Reis CV, Vasconcelos SNS, da Silva Santiago A, Takarada JE, Di Pillo F, Azevedo H, Mascarello A, Elkins JM, Massirer KB, Gileadi O, Guimarães CRW, Couñago RM.. (2019) Development of Pyridine-based Inhibitors for the Human Vaccinia-related Kinases 1 and 2., 10 (9): [PMID:31531195] [10.1021/acsmedchemlett.9b00082] |
Source
Source(1):