| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5196607
Max Phase: Preclinical
Molecular Formula: C24H21N5O3
Molecular Weight: 427.46
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccccc4OC)nc32)c1
Standard InChI: InChI=1S/C24H21N5O3/c1-3-21(30)26-18-8-6-7-16(13-18)15-29-22(31)12-11-17-14-25-24(28-23(17)29)27-19-9-4-5-10-20(19)32-2/h3-14H,1,15H2,2H3,(H,26,30)(H,25,27,28)
Standard InChI Key: RJIFVBRFONSARI-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase JAK3 8349 Activities
U-937 7138 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: 427.46 | Molecular Weight (Monoisotopic): 427.1644 | AlogP: 3.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.70 | CX Basic pKa: 0.42 | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -1.18 |
References
| 1. Su W, Chen Z, Liu M, He R, Liu C, Li R, Gao M, Zheng M, Tu Z, Zhang Z, Xu T.. (2022) Design, synthesis and structure-activity relationship studies of pyrido[2,3-d]pyrimidin-7-ones as potent Janus Kinase 3 (JAK3) covalent inhibitors., 64 [PMID:35306167] [10.1016/j.bmcl.2022.128680] |
Source
Source(1):