| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5075269
Max Phase: Preclinical
Molecular Formula: C17H15F3N2O5S
Molecular Weight: 416.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CN(c2c(O)cc3ccc(OCCC4CC4(F)F)cc3c2F)S(=O)(=O)N1
Standard InChI: InChI=1S/C17H15F3N2O5S/c18-15-12-6-11(27-4-3-10-7-17(10,19)20)2-1-9(12)5-13(23)16(15)22-8-14(24)21-28(22,25)26/h1-2,5-6,10,23H,3-4,7-8H2,(H,21,24)
Standard InChI Key: NPMGFSKWFRNUOR-UHFFFAOYSA-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 |
|---|
Associated Targets(non-human)
B16-F10 4610 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 416.38 | Molecular Weight (Monoisotopic): 416.0654 | AlogP: 2.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.94 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.77 | CX Basic pKa: | CX LogP: 1.30 | CX LogD: 0.31 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.78 | 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):