| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5196084
Max Phase: Preclinical
Molecular Formula: C21H25FN6O
Molecular Weight: 396.47
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNC(=O)c1cc2ncnc(N3CCc4cc(F)ccc43)c2n1C
Standard InChI: InChI=1S/C21H25FN6O/c1-26(2)9-4-8-23-21(29)18-12-16-19(27(18)3)20(25-13-24-16)28-10-7-14-11-15(22)5-6-17(14)28/h5-6,11-13H,4,7-10H2,1-3H3,(H,23,29)
Standard InChI Key: KXZLWAAQYGMLJX-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase signal-integrating kinase 2 3518 Activities
MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
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Eukaryotic translation initation factor 600 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 |
|---|
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: 396.47 | Molecular Weight (Monoisotopic): 396.2074 | AlogP: 2.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.29 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 2.27 | CX LogD: 0.38 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -1.62 |
References
| 1. Xu W, Kannan S, Verma CS, Nacro K.. (2022) Update on the Development of MNK Inhibitors as Therapeutic Agents., 65 (2.0): [PMID:34533957] [10.1021/acs.jmedchem.1c00368] |
Source
Source(1):