| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187077
Max Phase: Preclinical
Molecular Formula: C18H12Cl2F2N4O
Molecular Weight: 409.22
Associated Items:
Representations
Canonical SMILES: Nc1c2c(nn1-c1ccc(F)c(F)c1)NC(=O)C(c1c(Cl)cccc1Cl)C2
Standard InChI: InChI=1S/C18H12Cl2F2N4O/c19-11-2-1-3-12(20)15(11)9-7-10-16(23)26(25-17(10)24-18(9)27)8-4-5-13(21)14(22)6-8/h1-6,9H,7,23H2,(H,24,25,27)
Standard InChI Key: SDFDATBYZZAOJV-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: 409.22 | Molecular Weight (Monoisotopic): 408.0356 | AlogP: 4.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.11 | CX Basic pKa: 1.92 | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -1.18 |
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):