| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5276767
Max Phase: Preclinical
Molecular Formula: C21H17N5O6S
Molecular Weight: 467.46
Associated Items:
Representations
Canonical SMILES: O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)NN1c1ccccc1
Standard InChI: InChI=1S/C21H17N5O6S/c27-21-20(23-22-15-8-12-18(13-9-15)33(30,31)32)19(14-6-10-17(11-7-14)26(28)29)24-25(21)16-4-2-1-3-5-16/h1-13,19,22,24H,(H,30,31,32)/b23-20-
Standard InChI Key: NYWRCTGUUZWRDE-ATJXCDBQSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 2C 2297 Activities
Protein-tyrosine phosphatase 1C 687 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Protein-tyrosine phosphatase 1B 8528 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 467.46 | Molecular Weight (Monoisotopic): 467.0900 | AlogP: 2.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 154.24 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -2.43 | CX Basic pKa: | CX LogP: 2.11 | CX LogD: 0.30 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -1.07 |
References
| 1. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X.. (2021) If small molecules immunotherapy comes, can the prime be far behind?, 218 [PMID:33773287] [10.1016/j.ejmech.2021.113356] |
Source
Source(1):