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ID: ALA4786243
Max Phase: Preclinical
Molecular Formula: C21H18ClNO5S
Molecular Weight: 431.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(c1ccccc1)S(=O)(=O)O
Standard InChI: InChI=1S/C21H18ClNO5S/c22-18-13-17(11-12-19(18)28-14-15-7-3-1-4-8-15)23-21(24)20(29(25,26)27)16-9-5-2-6-10-16/h1-13,20H,14H2,(H,23,24)(H,25,26,27)
Standard InChI Key: RMJPWMUVULWQOI-UHFFFAOYSA-N
Associated Targets(Human)
ACP1 Tchem Low molecular weight phosphotyrosine protein phosphatase (1161 Activities)
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
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PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
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PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)
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PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)
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PTPN22 Tchem Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP (1215 Activities)
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PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)
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PTPN9 Tchem Tyrosine-protein phosphatase non-receptor type 9 (97 Activities)
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PTPN13 Tchem Protein-tyrosine phosphatase 1E (88 Activities)
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PTPN12 Tchem Protein-tyrosine phosphatase G1 (132 Activities)
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PTPRC Tchem Leukocyte common antigen (2317 Activities)
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PTPRF Tchem Receptor-type tyrosine-protein phosphatase F (LAR) (718 Activities)
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PTPRA Tchem Receptor-type tyrosine-protein phosphatase alpha (287 Activities)
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PTPRB Tchem Receptor-type tyrosine-protein phosphatase beta (330 Activities)
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PTPRG Tchem Receptor-type tyrosine-protein phosphatase gamma (63 Activities)
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PTPRE Tbio Receptor-type tyrosine-protein phosphatase epsilon (68 Activities)
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PTPRS Tchem Receptor-type tyrosine-protein phosphatase S (105 Activities)
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PTPRM Tchem Receptor-type tyrosine-protein phosphatase mu (41 Activities)
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DUSP6 Tchem Dual specificity protein phosphatase 6 (80 Activities)
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DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)
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DUSP23 Tbio Dual specificity protein phosphatase 23 (16 Activities)
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CDC14A Tbio Dual specificity protein phosphatase CDC14A (30 Activities)
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SSU72 Tbio RNA polymerase II subunit A C-terminal domain phosphatase SSU72 (13 Activities)
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INPP5B Tbio Inositol 1,4,5-trisphosphate 5-phosphatase (11 Activities)
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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: 431.90 | Molecular Weight (Monoisotopic): 431.0594 | AlogP: 4.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.57 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 2.14 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -0.91 |
References
| 1. He R,Wang J,Yu ZH,Zhang RY,Liu S,Wu L,Zhang ZY. (2016) Inhibition of Low Molecular Weight Protein Tyrosine Phosphatase by an Induced-Fit Mechanism., 59 (19.0): [PMID:27676368] [10.1021/acs.jmedchem.6b00993] |
Source
Source(1):