| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5085615
Max Phase: Preclinical
Molecular Formula: C16H17FN2O6S
Molecular Weight: 384.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](O)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
Standard InChI: InChI=1S/C16H17FN2O6S/c1-9(20)4-5-25-11-3-2-10-6-13(21)16(15(17)12(10)7-11)19-8-14(22)18-26(19,23)24/h2-3,6-7,9,20-21H,4-5,8H2,1H3,(H,18,22)/t9-/m0/s1
Standard InChI Key: UUMUNQAHQUYRBJ-VIFPVBQESA-N
Associated Targets(Human)
T-cell protein-tyrosine phosphatase 1317 Activities
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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Associated Targets(non-human)
B16-F10 4610 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: 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: 384.39 | Molecular Weight (Monoisotopic): 384.0791 | AlogP: 1.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.17 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.77 | CX Basic pKa: | CX LogP: 0.26 | CX LogD: -0.73 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.10 |
References
| 1. Abdel-Magid AF.. (2022) The Inhibitors of Protein Tyrosine Phosphatase Nonreceptor Type 2 (PTPN2) as Potential Enhancers of Cancer Immunotherapy and Type 1 (PTPN1) as Treatment of Metabolic Diseases., 13 (1.0): [PMID:35059117] [10.1021/acsmedchemlett.1c00678] |
Source
Source(1):