| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199976
Max Phase: Preclinical
Molecular Formula: C21H23N5O5S
Molecular Weight: 457.51
Associated Items:
Representations
Canonical SMILES: COc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3cccnc3O[C@H]3COC[C@H]3O)c12
Standard InChI: InChI=1S/C21H23N5O5S/c1-29-17-9-13(26-32(28)6-3-7-32)8-15-19(17)20(24-12-23-15)25-14-4-2-5-22-21(14)31-18-11-30-10-16(18)27/h2,4-5,8-9,12,16,18,27H,3,6-7,10-11H2,1H3,(H,23,24,25)/t16-,18+/m1/s1
Standard InChI Key: GUXLMYYFWLSMCP-AEFFLSMTSA-N
Associated Targets(Human)
MAP kinase signal-integrating kinase 2 3518 Activities
MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 457.51 | Molecular Weight (Monoisotopic): 457.1420 | AlogP: 2.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.05 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.77 | CX Basic pKa: 3.57 | CX LogP: 0.98 | CX LogD: 0.98 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -0.53 |
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):