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ID: ALA5193702
Max Phase: Preclinical
Molecular Formula: C25H33ClN6O5
Molecular Weight: 533.03
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC)n2)ccc1N(C)CCN(C)C
Standard InChI: InChI=1S/C25H33ClN6O5/c1-6-21(33)29-17-11-15(7-8-18(17)32(4)10-9-31(2)3)28-25-27-12-16(26)24(30-25)37-20-14-36-22-19(34-5)13-35-23(20)22/h6-8,11-12,19-20,22-23H,1,9-10,13-14H2,2-5H3,(H,29,33)(H,27,28,30)/t19-,20-,22-,23-/m1/s1
Standard InChI Key: MXXJXRACSRJBKS-OHUMZHCVSA-N
Associated Targets(Human)
JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
U-937 (7138 Activities)
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NUAK1 Tchem NUAK family SNF1-like kinase 1 (1769 Activities)
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CDK16 Tchem Cyclin-Y/Cyclin-dependent kinase 16 (38 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)
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JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
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TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 Activities)
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BLK Tchem Tyrosine-protein kinase BLK (2498 Activities)
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BMX Tchem Tyrosine-protein kinase BMX (1995 Activities)
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ITK Tclin Tyrosine-protein kinase ITK/TSK (3699 Activities)
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TEC Tchem Tyrosine-protein kinase TEC (1891 Activities)
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TXK Tchem Tyrosine-protein kinase TXK (1590 Activities)
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ERBB4 Tclin Receptor protein-tyrosine kinase erbB-4 (2748 Activities)
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PDK1 Tchem Pyruvate dehydrogenase kinase isoform 1 (2021 Activities)
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BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
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STAT5A Tchem Signal transducer and activator of transcription 5A (227 Activities)
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STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)
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CDK16 Tchem Serine/threonine-protein kinase PCTAIRE-1 (829 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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Associated Targets(non-human)
BaF3 (4657 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: 533.03 | Molecular Weight (Monoisotopic): 532.2201 | AlogP: 2.56 | #Rotatable Bonds: 11 |
| Polar Surface Area: 110.31 | Molecular Species: BASE | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.85 | CX Basic pKa: 8.89 | CX LogP: 3.09 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.42 | Np Likeness Score: -0.84 |
References
| 1. Li S, Si H, Song X, Lei C, He X, Wang J, Liu Y, Zhou Y, Song JG, Peng L, Tang X, Chan S, Ren X, Tu Z, Li Z, Wang Z, Zhang Z, Ding K.. (2022) Discovery of Hexahydrofuro[3,2-b]furans as New Kinase-Selective and Orally Bioavailable JAK3 Inhibitors for the Treatment of Leukemia Harboring a JAK3 Activating Mutant., 65 (15.0): [PMID:35860875] [10.1021/acs.jmedchem.2c00922] |
Source
Source(1):