| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5080612
Max Phase: Preclinical
Molecular Formula: C21H24FN3O6S2
Molecular Weight: 497.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CCS(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
Standard InChI: InChI=1S/C21H24FN3O6S2/c1-13(2)6-8-32(28,29)24-7-5-16(11-24)14-3-4-15-10-18(26)21(20(22)17(15)9-14)25-12-19(27)23-33(25,30)31/h3-5,9-10,13,26H,6-8,11-12H2,1-2H3,(H,23,27)
Standard InChI Key: UUCICFGUQUGUBQ-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: 497.57 | Molecular Weight (Monoisotopic): 497.1091 | AlogP: 1.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.09 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.77 | CX Basic pKa: | CX LogP: 1.21 | CX LogD: 0.21 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -0.36 |
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):