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ID: ALA3769851
Max Phase: Preclinical
Molecular Formula: C17H23NO4S
Molecular Weight: 337.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C(c1ccccc1)S(=O)(=O)O)N1CCCC2CCCCC21
Standard InChI: InChI=1S/C17H23NO4S/c19-17(16(23(20,21)22)14-8-2-1-3-9-14)18-12-6-10-13-7-4-5-11-15(13)18/h1-3,8-9,13,15-16H,4-7,10-12H2,(H,20,21,22)
Standard InChI Key: TZBWTLMZWRTUAP-UHFFFAOYSA-N
Associated Targets(Human)
Leukocyte common antigen 2317 Activities
Serine/threonine-protein phosphatase 5 22 Activities
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Low molecular weight phosphotyrosine protein phosphatase 1161 Activities
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Laforin 13 Activities
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Dual specificity protein phosphatase CDC14A 30 Activities
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Dual specificity phosphatase 22 89 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Dual specificity protein phosphatase 10 12 Activities
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Receptor-type tyrosine-protein phosphatase S 105 Activities
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Receptor-type tyrosine-protein phosphatase epsilon 68 Activities
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Receptor-type tyrosine-protein phosphatase mu 41 Activities
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Receptor-type tyrosine-protein phosphatase gamma 63 Activities
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Receptor-type tyrosine-protein phosphatase beta 330 Activities
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Receptor-type tyrosine-protein phosphatase alpha 287 Activities
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Receptor-type tyrosine-protein phosphatase F (LAR) 718 Activities
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Protein-tyrosine phosphatase 1E 88 Activities
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Tyrosine-protein phosphatase non-receptor type 9 97 Activities
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Tyrosine-protein phosphatase non-receptor type 3 9 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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Protein-tyrosine phosphatase LC-PTP 886 Activities
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Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 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)
RAC-alpha serine/threonine-protein kinase 147 Activities
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MAP kinase p38 226 Activities
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Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 70 Activities
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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
| 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: 337.44 | Molecular Weight (Monoisotopic): 337.1348 | AlogP: 2.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.68 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -0.69 | CX Basic pKa: | CX LogP: 2.69 | CX LogD: 0.31 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -0.30 |
References
| 1. He R, Yu ZH, Zhang RY, Wu L, Gunawan AM, Zhang ZY.. (2015) Cefsulodin Inspired Potent and Selective Inhibitors of mPTPB, a Virulent Phosphatase from Mycobacterium tuberculosis., 6 (12): [PMID:26713110] [10.1021/acsmedchemlett.5b00373] |
| 2. 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):