| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278129
Max Phase: Preclinical
Molecular Formula: C20H12F3N5S
Molecular Weight: 411.41
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccc(Nc2nc(-c3csc4ccccc34)cc3nccn23)nc1
Standard InChI: InChI=1S/C20H12F3N5S/c21-20(22,23)12-5-6-17(25-10-12)27-19-26-15(9-18-24-7-8-28(18)19)14-11-29-16-4-2-1-3-13(14)16/h1-11H,(H,25,26,27)
Standard InChI Key: LADYSJSRKURDEG-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase Nek1 1886 Activities
Serine/threonine-protein kinase Nek4 980 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: | 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 |
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Properties
| Molecular Weight: 411.41 | Molecular Weight (Monoisotopic): 411.0766 | AlogP: 5.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.01 | CX Basic pKa: 5.77 | CX LogP: 4.85 | CX LogD: 4.84 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -1.96 |
References
| 1. Wells CI, Kapadia NR, Couñago RM, Drewry DH.. (2018) In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases., 9 (1): [PMID:30108900] [10.1039/C7MD00510E] |
Source
Source(1):