| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197932
Max Phase: Preclinical
Molecular Formula: C28H26F3N7O
Molecular Weight: 533.56
Associated Items:
Representations
Canonical SMILES: Cc1ncc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
Standard InChI: InChI=1S/C28H26F3N7O/c1-19-20(6-8-24-17-33-26-4-3-9-34-38(24)26)14-22(16-32-19)27(39)35-23-7-5-21(25(15-23)28(29,30)31)18-37-12-10-36(2)11-13-37/h3-5,7,9,14-17H,10-13,18H2,1-2H3,(H,35,39)
Standard InChI Key: SAIVJNWMBNKZHE-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase signal-integrating kinase 2 3518 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: 533.56 | Molecular Weight (Monoisotopic): 533.2151 | AlogP: 3.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.66 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.62 | CX LogP: 3.37 | CX LogD: 2.94 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.40 | Np Likeness Score: -1.86 |
References
| 1. Xu W, Kannan S, Verma CS, Nacro K.. (2022) Update on the Development of MNK Inhibitors as Therapeutic Agents., 65 (2.0): [PMID:34533957] [10.1021/acs.jmedchem.1c00368] |
Source
Source(1):