| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278124
Max Phase: Preclinical
Molecular Formula: C22H20N6OS
Molecular Weight: 416.51
Associated Items:
Representations
Canonical SMILES: CN(C)CCNC(=O)c1ccc(-c2nn3c(-c4ccc(C#N)cc4)cnc3s2)cc1
Standard InChI: InChI=1S/C22H20N6OS/c1-27(2)12-11-24-20(29)17-7-9-18(10-8-17)21-26-28-19(14-25-22(28)30-21)16-5-3-15(13-23)4-6-16/h3-10,14H,11-12H2,1-2H3,(H,24,29)
Standard InChI Key: DXBQRCVASKKRRR-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 |
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Properties
| Molecular Weight: 416.51 | Molecular Weight (Monoisotopic): 416.1419 | AlogP: 3.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.32 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 3.32 | CX LogD: 2.18 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -2.00 |
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):