| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5203734
Max Phase: Preclinical
Molecular Formula: C23H29FN6O2
Molecular Weight: 440.52
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)NCC3CCNCC3)n(C)c12
Standard InChI: InChI=1S/C23H29FN6O2/c1-14(2)32-20-10-16(24)4-5-17(20)29-22-21-18(27-13-28-22)11-19(30(21)3)23(31)26-12-15-6-8-25-9-7-15/h4-5,10-11,13-15,25H,6-9,12H2,1-3H3,(H,26,31)(H,27,28,29)
Standard InChI Key: UUQZSFPVUKCRKO-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: 440.52 | Molecular Weight (Monoisotopic): 440.2336 | AlogP: 3.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.10 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.05 | CX LogP: 2.65 | CX LogD: 0.10 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -1.33 |
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):