| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5172180
Max Phase: Preclinical
Molecular Formula: C14H14Cl2N4O
Molecular Weight: 325.20
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C(c2c(Cl)cccc2Cl)Cc2c1nn(C)c2N
Standard InChI: InChI=1S/C14H14Cl2N4O/c1-19-13-8(12(17)20(2)18-13)6-7(14(19)21)11-9(15)4-3-5-10(11)16/h3-5,7H,6,17H2,1-2H3
Standard InChI Key: PPBUARVEUHNGNZ-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: 325.20 | Molecular Weight (Monoisotopic): 324.0545 | AlogP: 2.61 | #Rotatable Bonds: 1 |
| Polar Surface Area: 64.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.43 | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -0.66 |
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):