| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5202835
Max Phase: Preclinical
Molecular Formula: C20H18N4O2
Molecular Weight: 346.39
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3cccc(OC)c3)nc3[nH]nc(N)c23)cc1
Standard InChI: InChI=1S/C20H18N4O2/c1-25-14-8-6-12(7-9-14)16-11-17(13-4-3-5-15(10-13)26-2)22-20-18(16)19(21)23-24-20/h3-11H,1-2H3,(H3,21,22,23,24)
Standard InChI Key: LMPDWWGANZAJKX-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
MAP kinase signal-integrating kinase 2 3518 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: 346.39 | Molecular Weight (Monoisotopic): 346.1430 | AlogP: 3.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.53 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -0.68 |
References
| 1. Bou-Petit E, Hümmer S, Alarcon H, Slobodnyuk K, Cano-Galietero M, Fuentes P, Guijarro PJ, Muñoz MJ, Suarez-Cabrera L, Santamaria A, Estrada-Tejedor R, Borrell JI, Ramón Y Cajal S.. (2022) Overcoming Paradoxical Kinase Priming by a Novel MNK1 Inhibitor., 65 (8.0): [PMID:35417652] [10.1021/acs.jmedchem.1c01941] |
Source
Source(1):