ID: ALA5172594
Chembl Id: CHEMBL5172594
PubChem CID: 168271162
Max Phase: Preclinical
Molecular Formula: C15H16N4O3
Molecular Weight: 300.32
Associated Items:
Canonical SMILES: COC(=O)c1ccc(-n2nc3c(c2N)CC(C)C(=O)N3)cc1
Standard InChI: InChI=1S/C15H16N4O3/c1-8-7-11-12(16)19(18-13(11)17-14(8)20)10-5-3-9(4-6-10)15(21)22-2/h3-6,8H,7,16H2,1-2H3,(H,17,18,20)
Standard InChI Key: LBMJPXOEEWILCO-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: 300.32 | Molecular Weight (Monoisotopic): 300.1222 | AlogP: 1.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 99.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.19 | CX Basic pKa: 1.92 | CX LogP: 2.00 | CX LogD: 2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -0.54 |
| 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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