| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5084112
Max Phase: Preclinical
Molecular Formula: C17H19FN4O4S
Molecular Weight: 394.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CN(c2c(O)cc3ccc(NCCN4CCC4)cc3c2F)S(=O)(=O)N1
Standard InChI: InChI=1S/C17H19FN4O4S/c18-16-13-9-12(19-4-7-21-5-1-6-21)3-2-11(13)8-14(23)17(16)22-10-15(24)20-27(22,25)26/h2-3,8-9,19,23H,1,4-7,10H2,(H,20,24)
Standard InChI Key: ZFWRAIFJAPDBFC-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 |
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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: 394.43 | Molecular Weight (Monoisotopic): 394.1111 | AlogP: 0.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.98 | 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: 8.03 | CX LogP: -1.33 | CX LogD: -1.31 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -1.05 |
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):