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ID: ALA5208885
Max Phase: Preclinical
Molecular Formula: C22H21N7O3
Molecular Weight: 431.46
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4cnn(CCO)c4)nc32)c1
Standard InChI: InChI=1S/C22H21N7O3/c1-2-19(31)25-17-5-3-4-15(10-17)13-29-20(32)7-6-16-11-23-22(27-21(16)29)26-18-12-24-28(14-18)8-9-30/h2-7,10-12,14,30H,1,8-9,13H2,(H,25,31)(H,23,26,27)
Standard InChI Key: HBLWKPGFWTXLPQ-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: 431.46 | Molecular Weight (Monoisotopic): 431.1706 | AlogP: 1.90 | #Rotatable Bonds: 8 |
| Polar Surface Area: 126.96 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.68 | CX Basic pKa: 1.45 | CX LogP: 1.71 | CX LogD: 1.71 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -1.55 |
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):