ID: ALA5200199
Chembl Id: CHEMBL5200199
PubChem CID: 168291053
Max Phase: Preclinical
Molecular Formula: C18H14N4O
Molecular Weight: 302.34
Associated Items:
Canonical SMILES: Nc1c2c(-c3ccccc3)cc(=O)[nH]c2nn1-c1ccccc1
Standard InChI: InChI=1S/C18H14N4O/c19-17-16-14(12-7-3-1-4-8-12)11-15(23)20-18(16)21-22(17)13-9-5-2-6-10-13/h1-11H,19H2,(H,20,21,23)
Standard InChI Key: XBOUJKYYEMXJOQ-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: 302.34 | Molecular Weight (Monoisotopic): 302.1168 | AlogP: 2.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.18 | CX Basic pKa: ┄ | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -0.81 |
| 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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