| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5183975
Max Phase: Preclinical
Molecular Formula: C22H26N6OS
Molecular Weight: 422.56
Associated Items:
Representations
Canonical SMILES: CC1(C)CN(c2ncnc3sc(C(=O)NCC4CCNCC4)nc23)c2ccccc21
Standard InChI: InChI=1S/C22H26N6OS/c1-22(2)12-28(16-6-4-3-5-15(16)22)18-17-20(26-13-25-18)30-21(27-17)19(29)24-11-14-7-9-23-10-8-14/h3-6,13-14,23H,7-12H2,1-2H3,(H,24,29)
Standard InChI Key: NQKUBPWGXDRNCR-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 |
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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: 422.56 | Molecular Weight (Monoisotopic): 422.1889 | AlogP: 3.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.04 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.34 | CX Basic pKa: 10.05 | CX LogP: 3.15 | CX LogD: 0.60 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.82 |
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):