| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186661
Max Phase: Preclinical
Molecular Formula: C19H17FN4O2
Molecular Weight: 352.37
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2Cc3c(nn(-c4ccc(F)cc4)c3N)NC2=O)cc1
Standard InChI: InChI=1S/C19H17FN4O2/c1-26-14-8-2-11(3-9-14)15-10-16-17(21)24(23-18(16)22-19(15)25)13-6-4-12(20)5-7-13/h2-9,15H,10,21H2,1H3,(H,22,23,25)
Standard InChI Key: DEMGYXJAHPLTKI-UHFFFAOYSA-N
Associated Targets(Human)
MKNK2 Tchem MAP kinase-interacting serine/threonine-protein kinase 1/2 (155 Activities)
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 |
|---|
Properties
| Molecular Weight: 352.37 | Molecular Weight (Monoisotopic): 352.1336 | AlogP: 2.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.12 | CX Basic pKa: 1.93 | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -0.75 |
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):