ID: ALA5201582
Chembl Id: CHEMBL5201582
PubChem CID: 168291401
Max Phase: Preclinical
Molecular Formula: C19H16N4O2
Molecular Weight: 332.36
Associated Items:
Canonical SMILES: Nc1c2c(nn1C(=O)c1ccccc1)NC(=O)CC2c1ccccc1
Standard InChI: InChI=1S/C19H16N4O2/c20-17-16-14(12-7-3-1-4-8-12)11-15(24)21-18(16)22-23(17)19(25)13-9-5-2-6-10-13/h1-10,14H,11,20H2,(H,21,22,24)
Standard InChI Key: NUDNOXLBFKAHNS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 332.36 | Molecular Weight (Monoisotopic): 332.1273 | AlogP: 2.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.14 | CX Basic pKa: ┄ | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -0.69 |
| 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] |
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