| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5279032
Max Phase: Preclinical
Molecular Formula: C24H21N5OS
Molecular Weight: 427.53
Associated Items:
Representations
Canonical SMILES: CC1CCCCN1C(=O)c1ccc(-c2nn3c(-c4ccc(C#N)cc4)cnc3s2)cc1
Standard InChI: InChI=1S/C24H21N5OS/c1-16-4-2-3-13-28(16)23(30)20-11-9-19(10-12-20)22-27-29-21(15-26-24(29)31-22)18-7-5-17(14-25)6-8-18/h5-12,15-16H,2-4,13H2,1H3
Standard InChI Key: DHAZVVKQOCTFFZ-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: 427.53 | Molecular Weight (Monoisotopic): 427.1467 | AlogP: 5.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.51 | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.88 |
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):