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ID: ALA4442649
Max Phase: Preclinical
Molecular Formula: C10H6Na2O7S2
Molecular Weight: 304.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)([O-])c1cc(O)c2c(S(=O)(=O)[O-])cccc2c1.[Na+].[Na+]
Standard InChI: InChI=1S/C10H8O7S2.2Na/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17;;/h1-5,11H,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
Standard InChI Key: KFHVAHCQOBQJQA-UHFFFAOYSA-L
Associated Targets(Human)
DUSP5 Tchem Dual specificity protein phosphatase 5 (23 Activities)
DUSP22 Tbio Dual specificity phosphatase 22 (89 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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PPP2CA Tchem Serine/threonine protein phosphatase 2A, catalytic subunit, alpha isoform (25 Activities)
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PTPRS Tchem Receptor-type tyrosine-protein phosphatase S (105 Activities)
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PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)
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PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
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PPP1CA Tchem Serine/threonine protein phosphatase PP1-alpha catalytic subunit (133 Activities)
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PTPN12 Tchem Protein-tyrosine phosphatase G1 (132 Activities)
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PPP1CB Tbio Serine/threonine-protein phosphatase PP1-beta catalytic subunit (3 Activities)
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PTPRF Tchem Receptor-type tyrosine-protein phosphatase F (LAR) (718 Activities)
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CDC25B Tchem Dual specificity phosphatase Cdc25B (1099 Activities)
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PPM1G Tbio Protein phosphatase 1G (12 Activities)
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PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)
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CDC25C Tchem Dual specificity phosphatase Cdc25C (295 Activities)
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PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
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PTPRA Tchem Receptor-type tyrosine-protein phosphatase alpha (287 Activities)
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PTPN13 Tchem Protein-tyrosine phosphatase 1E (88 Activities)
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CDC25A Tchem Dual specificity phosphatase Cdc25A (619 Activities)
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PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 304.30 | Molecular Weight (Monoisotopic): 303.9711 | AlogP: 1.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 128.97 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -2.85 | CX Basic pKa: | CX LogP: 1.02 | CX LogD: -3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: -0.22 |
References
| 1. (2018) Small molecule antagonists of dusp5 and methods of use, |
Source
Source(1):