| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189885
Max Phase: Preclinical
Molecular Formula: C19H18N4O
Molecular Weight: 318.38
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C(c2ccccc2)Cc2c1nn(-c1ccccc1)c2N
Standard InChI: InChI=1S/C19H18N4O/c1-22-18-16(12-15(19(22)24)13-8-4-2-5-9-13)17(20)23(21-18)14-10-6-3-7-11-14/h2-11,15H,12,20H2,1H3
Standard InChI Key: VPIBFZNNHAYAFZ-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: 318.38 | Molecular Weight (Monoisotopic): 318.1481 | AlogP: 2.76 | #Rotatable Bonds: 2 |
| 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: 1.84 | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -0.61 |
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):