| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189970
Max Phase: Preclinical
Molecular Formula: C21H21FN4O4
Molecular Weight: 412.42
Associated Items:
Representations
Canonical SMILES: COc1cc(C2Cc3c(nn(-c4ccc(F)cc4)c3N)NC2=O)cc(OC)c1OC
Standard InChI: InChI=1S/C21H21FN4O4/c1-28-16-8-11(9-17(29-2)18(16)30-3)14-10-15-19(23)26(25-20(15)24-21(14)27)13-6-4-12(22)5-7-13/h4-9,14H,10,23H2,1-3H3,(H,24,25,27)
Standard InChI Key: NULRMHRBGQAPKE-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: 412.42 | Molecular Weight (Monoisotopic): 412.1547 | AlogP: 2.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.12 | CX Basic pKa: 1.93 | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.47 |
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):