| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201681
Max Phase: Preclinical
Molecular Formula: C22H19N5O3S
Molecular Weight: 433.49
Associated Items:
Representations
Canonical SMILES: COc1cc2[nH]ncc2cc1Nc1ccnc2[nH]c(S(=O)(=O)c3ccc(C)cc3)cc12
Standard InChI: InChI=1S/C22H19N5O3S/c1-13-3-5-15(6-4-13)31(28,29)21-10-16-17(7-8-23-22(16)26-21)25-19-9-14-12-24-27-18(14)11-20(19)30-2/h3-12H,1-2H3,(H,24,27)(H2,23,25,26)
Standard InChI Key: HZEMZJWMSGEZPK-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 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: 433.49 | Molecular Weight (Monoisotopic): 433.1209 | AlogP: 4.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.80 | CX Basic pKa: 4.09 | CX LogP: 3.38 | CX LogD: 3.34 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -1.30 |
References
| 1. Jin X, Yu R, Wang X, Proud CG, Jiang T.. (2021) Progress in developing MNK inhibitors., 219 [PMID:33892273] [10.1016/j.ejmech.2021.113420] |
Source
Source(1):