| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5268626
Max Phase: Preclinical
Molecular Formula: C21H20N6OS
Molecular Weight: 404.50
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)c2ccc(-c3nn4c(-c5ccncc5)cnc4s3)cc2)CC1
Standard InChI: InChI=1S/C21H20N6OS/c1-25-10-12-26(13-11-25)20(28)17-4-2-16(3-5-17)19-24-27-18(14-23-21(27)29-19)15-6-8-22-9-7-15/h2-9,14H,10-13H2,1H3
Standard InChI Key: WZILQEFHQBNHBB-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
MAP kinase signal-integrating kinase 2 3518 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 404.50 | Molecular Weight (Monoisotopic): 404.1419 | AlogP: 2.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.82 | CX LogP: 2.30 | CX LogD: 2.20 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.81 |
References
| 1. Jin X, Qiu T, Xie J, Wei X, Wang X, Yu R, Proud C, Jiang T.. (2023) Using Imidazo[2,1-b][1,3,4]thiadiazol Skeleton to Design and Synthesize Novel MNK Inhibitors., 14 (1.0): [PMID:36655132] [10.1021/acsmedchemlett.2c00442] |
Source
Source(1):