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ID: ALA5200659
Max Phase: Preclinical
Molecular Formula: C23H23N7O3
Molecular Weight: 445.48
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4cnn(CCOC)c4)nc32)c1
Standard InChI: InChI=1S/C23H23N7O3/c1-3-20(31)26-18-6-4-5-16(11-18)14-30-21(32)8-7-17-12-24-23(28-22(17)30)27-19-13-25-29(15-19)9-10-33-2/h3-8,11-13,15H,1,9-10,14H2,2H3,(H,26,31)(H,24,27,28)
Standard InChI Key: NCJJDVHINLNCBC-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase JAK3 8349 Activities
U-937 7138 Activities
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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: 445.48 | Molecular Weight (Monoisotopic): 445.1862 | AlogP: 2.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 115.96 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.68 | CX Basic pKa: 1.45 | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.71 |
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):