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ID: ALA2316902
Max Phase: Preclinical
Molecular Formula: C24H13F3O4
Molecular Weight: 422.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2c(C#Cc3cccc(C(F)(F)F)c3)c(-c3ccccc3)oc2cc1O
Standard InChI: InChI=1S/C24H13F3O4/c25-24(26,27)16-8-4-5-14(11-16)9-10-17-18-12-19(23(29)30)20(28)13-21(18)31-22(17)15-6-2-1-3-7-15/h1-8,11-13,28H,(H,29,30)
Standard InChI Key: BEVZTTHCKAIJNU-UHFFFAOYSA-N
Associated Targets(Human)
Receptor-type tyrosine-protein phosphatase gamma 63 Activities
Receptor-type tyrosine-protein phosphatase F (LAR) 718 Activities
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Receptor-type tyrosine-protein phosphatase alpha 287 Activities
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Dual specificity protein phosphatase CDC14A 30 Activities
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Low molecular weight phosphotyrosine protein phosphatase 1161 Activities
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Dual specificity phosphatase 22 89 Activities
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Laforin 13 Activities
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Protein-tyrosine phosphatase LC-PTP 886 Activities
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Protein-tyrosine phosphatase 1E 88 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Leukocyte common antigen 2317 Activities
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Tyrosine-protein phosphatase non-receptor type 9 97 Activities
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Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
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Protein-tyrosine phosphatase 2C 2297 Activities
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Protein-tyrosine phosphatase 1C 687 Activities
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T-cell protein-tyrosine phosphatase 1317 Activities
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Protein-tyrosine phosphatase 1B 8528 Activities
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Associated Targets(non-human)
Probable low molecular weight protein-tyrosine-phosphatase 435 Activities
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Phosphotyrosine-protein phosphatase PTPB 308 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 422.36 | Molecular Weight (Monoisotopic): 422.0766 | AlogP: 5.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.67 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.35 | CX Basic pKa: | CX LogP: 6.70 | CX LogD: 3.29 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -0.31 |
References
| 1. He Y, Xu J, Yu ZH, Gunawan AM, Wu L, Wang L, Zhang ZY.. (2013) Discovery and evaluation of novel inhibitors of mycobacterium protein tyrosine phosphatase B from the 6-Hydroxy-benzofuran-5-carboxylic acid scaffold., 56 (3): [PMID:23305444] [10.1021/jm301781p] |
| 2. He Y, Liu S, Menon A, Stanford S, Oppong E, Gunawan AM, Wu L, Wu DJ, Barrios AM, Bottini N, Cato AC, Zhang ZY.. (2013) A potent and selective small-molecule inhibitor for the lymphoid-specific tyrosine phosphatase (LYP), a target associated with autoimmune diseases., 56 (12): [PMID:23713581] [10.1021/jm400248c] |
| 3. Cheng S, Wang Q, Chen X, Chen J, Wang B, Chen D, Shen D, Tian J, Ye F, Lu Y, Huang H, Lu Y, Zhang D.. (2022) Discovery of biphenyls bearing thiobarbiturate fragment by structure-based strategy as Mycobacterium tuberculosis protein tyrosine phosphatase B inhibitors., 73 [PMID:36150342] [10.1016/j.bmc.2022.117006] |
Source
Source(1):