| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5092308
Max Phase: Preclinical
Molecular Formula: C19H17FN4O4S
Molecular Weight: 416.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CN(c2c(O)cc3ccc(-c4cnn(CC5CC5)c4)cc3c2F)S(=O)(=O)N1
Standard InChI: InChI=1S/C19H17FN4O4S/c20-18-15-5-12(14-7-21-23(9-14)8-11-1-2-11)3-4-13(15)6-16(25)19(18)24-10-17(26)22-29(24,27)28/h3-7,9,11,25H,1-2,8,10H2,(H,22,26)
Standard InChI Key: WIFWJQAGHBRNHU-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: 416.43 | Molecular Weight (Monoisotopic): 416.0955 | AlogP: 2.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.53 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.77 | CX Basic pKa: 1.76 | CX LogP: 1.49 | CX LogD: 0.49 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -0.79 |
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):