| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5289237
Max Phase: Preclinical
Molecular Formula: C24H23N5O3S
Molecular Weight: 461.55
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(-c2cnc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)nn23)cc1
Standard InChI: InChI=1S/C24H23N5O3S/c1-27-11-13-28(14-12-27)22(30)18-7-5-17(6-8-18)21-26-29-20(15-25-24(29)33-21)16-3-9-19(10-4-16)23(31)32-2/h3-10,15H,11-14H2,1-2H3
Standard InChI Key: YLNVYSOHEOBKJW-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 |
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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: 461.55 | Molecular Weight (Monoisotopic): 461.1522 | AlogP: 3.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.04 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.82 | CX LogP: 3.52 | CX LogD: 3.42 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -1.48 |
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):