| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206228
Max Phase: Preclinical
Molecular Formula: C23H24ClFN4O4S
Molecular Weight: 506.99
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1COC[C@@H]1Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(Cl)c12
Standard InChI: InChI=1S/C23H24ClFN4O4S/c1-31-20-11-32-12-21(20)33-19-8-14(25)4-5-17(19)28-23-22-16(24)9-15(10-18(22)26-13-27-23)29-34(30)6-2-3-7-34/h4-5,8-10,13,20-21H,2-3,6-7,11-12H2,1H3,(H,26,27,28)/t20-,21+/m1/s1
Standard InChI Key: QCKSDSPCHDSAHA-RTWAWAEBSA-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: 506.99 | Molecular Weight (Monoisotopic): 506.1191 | AlogP: 4.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.93 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.22 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.51 | Np Likeness Score: -0.85 |
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):