| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3890830
Max Phase: Preclinical
Molecular Formula: C25H22F6N2O5
Molecular Weight: 544.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)Nc1ccc(N2CCOCC2)cc1
Standard InChI: InChI=1S/C25H22F6N2O5/c26-24(27,28)23(36,25(29,30)31)20-12-15-1-6-19(11-16(15)13-21(20)34)38-14-22(35)32-17-2-4-18(5-3-17)33-7-9-37-10-8-33/h1-6,11-13,34,36H,7-10,14H2,(H,32,35)
Standard InChI Key: LKXXOILNOSKHBZ-UHFFFAOYSA-N
Associated Targets(Human)
PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
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PTPRC Tchem Leukocyte common antigen (2317 Activities)
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PTPN22 Tchem Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP (1215 Activities)
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PTPN13 Tchem Protein-tyrosine phosphatase 1E (88 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 544.45 | Molecular Weight (Monoisotopic): 544.1433 | AlogP: 4.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.19 | CX Basic pKa: 1.02 | CX LogP: 4.43 | CX LogD: 4.01 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.39 | Np Likeness Score: -1.00 |
References
| 1. Li Y, Xia G, Guo Q, Wu L, Chen S, Yang Z, Wang W, Zhang ZY, Zhou X, Jiang ZX.. (2016) Design, synthesis and evaluation of novel 19F magnetic resonance sensitive protein tyrosine phosphatase inhibitors., 7 (8): [PMID:27529021] [10.1039/C6MD00277C] |
Source
Source(1):