| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280197
Max Phase: Preclinical
Molecular Formula: C24H22N6OS
Molecular Weight: 442.55
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCN5CCCC5)cc4)nn23)cc1
Standard InChI: InChI=1S/C24H22N6OS/c25-15-17-3-5-18(6-4-17)21-16-27-24-30(21)28-23(32-24)20-9-7-19(8-10-20)22(31)26-11-14-29-12-1-2-13-29/h3-10,16H,1-2,11-14H2,(H,26,31)
Standard InChI Key: PXKYYYJETYKSIZ-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 |
|---|
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: 442.55 | Molecular Weight (Monoisotopic): 442.1576 | AlogP: 3.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.31 | CX LogP: 3.73 | CX LogD: 2.77 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -2.04 |
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):