| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5203720
Max Phase: Preclinical
Molecular Formula: C20H21FN6OS
Molecular Weight: 412.49
Associated Items:
Representations
Canonical SMILES: O=C(NCC1CCNCC1)c1nc2c(N3CCc4cc(F)ccc43)ncnc2s1
Standard InChI: InChI=1S/C20H21FN6OS/c21-14-1-2-15-13(9-14)5-8-27(15)17-16-19(25-11-24-17)29-20(26-16)18(28)23-10-12-3-6-22-7-4-12/h1-2,9,11-12,22H,3-8,10H2,(H,23,28)
Standard InChI Key: BTVOPBCDBRHMPF-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase signal-integrating kinase 2 3518 Activities
MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Eukaryotic translation initation factor 600 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: 412.49 | Molecular Weight (Monoisotopic): 412.1482 | AlogP: 2.65 | #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: 2.55 | CX LogD: 0.00 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.59 |
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):