| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204310
Max Phase: Preclinical
Molecular Formula: C22H25FN4O4S
Molecular Weight: 460.53
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1COC[C@@H]1Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12
Standard InChI: InChI=1S/C22H25FN4O4S/c1-13-7-15(27-32(3,4)28)9-17-21(13)22(25-12-24-17)26-16-6-5-14(23)8-18(16)31-20-11-30-10-19(20)29-2/h5-9,12,19-20H,10-11H2,1-4H3,(H,24,25,26)/t19-,20+/m1/s1
Standard InChI Key: OPCZBBDJOVZICW-UXHICEINSA-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: 460.53 | Molecular Weight (Monoisotopic): 460.1581 | AlogP: 3.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.93 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.33 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.59 | Np Likeness Score: -0.78 |
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):