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ID: ALA5201705
Max Phase: Preclinical
Molecular Formula: C24H30ClFN6O4
Molecular Weight: 520.99
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@@H]4F)n2)ccc1N(C)CCN(C)C
Standard InChI: InChI=1S/C24H30ClFN6O4/c1-5-20(33)29-17-10-14(6-7-18(17)32(4)9-8-31(2)3)28-24-27-11-15(25)23(30-24)36-19-13-35-21-16(26)12-34-22(19)21/h5-7,10-11,16,19,21-22H,1,8-9,12-13H2,2-4H3,(H,29,33)(H,27,28,30)/t16-,19+,21+,22+/m0/s1
Standard InChI Key: JAVHNRJGOWAWHX-ZHODDXKCSA-N
Associated Targets(Human)
Tyrosine-protein kinase JAK3 8349 Activities
U-937 7138 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: 520.99 | Molecular Weight (Monoisotopic): 520.2001 | AlogP: 2.88 | #Rotatable Bonds: 10 |
| Polar Surface Area: 101.08 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.85 | CX Basic pKa: 8.89 | CX LogP: 3.33 | CX LogD: 1.83 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.46 | Np Likeness Score: -1.02 |
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):