| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183740
Max Phase: Preclinical
Molecular Formula: C24H29FN4O5S
Molecular Weight: 504.58
Associated Items:
Representations
Canonical SMILES: COc1cc(N=S(C)(=O)C(C)(C)C)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COC[C@H]3O)c12
Standard InChI: InChI=1S/C24H29FN4O5S/c1-24(2,3)35(5,31)29-15-9-17-22(20(10-15)32-4)23(27-13-26-17)28-16-7-6-14(25)8-19(16)34-21-12-33-11-18(21)30/h6-10,13,18,21,30H,11-12H2,1-5H3,(H,26,27,28)/t18-,21+,35?/m1/s1
Standard InChI Key: FRWDDDSGEGTXIY-KSJUYSEISA-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: 504.58 | Molecular Weight (Monoisotopic): 504.1843 | AlogP: 4.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.16 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.31 | CX Basic pKa: 3.45 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.51 | Np Likeness Score: -0.58 |
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):