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ID: ALA336879
Max Phase: Preclinical
Molecular Formula: C7H5NO5S
Molecular Weight: 215.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(=O)Nc1ccsc1C(=O)O
Standard InChI: InChI=1S/C7H5NO5S/c9-5(7(12)13)8-3-1-2-14-4(3)6(10)11/h1-2H,(H,8,9)(H,10,11)(H,12,13)
Standard InChI Key: FWYVBNVUABXDKL-UHFFFAOYSA-N
Associated Targets(Human)
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
PTPRA Tchem Receptor-type tyrosine-protein phosphatase alpha (287 Activities)
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PTPRF Tchem Receptor-type tyrosine-protein phosphatase F (LAR) (718 Activities)
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PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)
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PTPRB Tchem Receptor-type tyrosine-protein phosphatase beta (330 Activities)
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PTPRC Tchem Leukocyte common antigen (2317 Activities)
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PTPRE Tbio Receptor-type tyrosine-protein phosphatase epsilon (68 Activities)
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PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 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: 215.19 | Molecular Weight (Monoisotopic): 214.9888 | AlogP: 0.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.70 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.64 | CX Basic pKa: | CX LogP: 1.39 | CX LogD: -5.49 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.62 | Np Likeness Score: -1.42 |
References
| 1. Andersen HS, Olsen OH, Iversen LF, Sørensen AL, Mortensen SB, Christensen MS, Branner S, Hansen TK, Lau JF, Jeppesen L, Moran EJ, Su J, Bakir F, Judge L, Shahbaz M, Collins T, Vo T, Newman MJ, Ripka WC, Møller NP.. (2002) Discovery and SAR of a novel selective and orally bioavailable nonpeptide classical competitive inhibitor class of protein-tyrosine phosphatase 1B., 45 (20): [PMID:12238924] [10.1021/jm0209026] |
| 2. Zhou M, Ji M.. (2005) Molecular docking and 3D-QSAR on 2-(oxalylamino) benzoic acid and its analogues as protein tyrosine phosphatase 1B inhibitors., 15 (24): [PMID:16230012] [10.1016/j.bmcl.2005.08.078] |
| 3. Vidović D, Schürer SC.. (2009) Knowledge-based characterization of similarity relationships in the human protein-tyrosine phosphatase family for rational inhibitor design., 52 (21): [PMID:19810703] [10.1021/jm9008899] |
| 4. Cheng Y, Zhou M, Tung CH, Ji M, Zhang F.. (2010) Studies on two types of PTP1B inhibitors for the treatment of type 2 diabetes: Hologram QSAR for OBA and BBB analogues., 20 (11): [PMID:20452766] [10.1016/j.bmcl.2010.04.033] |
| 5. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A.. (2020) Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus., 207 [PMID:32871344] [10.1016/j.ejmech.2020.112742] |
Source
Source(1):