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ID: ALA3969776
Max Phase: Preclinical
Molecular Formula: C46H62F2N5O9P
Molecular Weight: 898.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(C(=O)NCCCCC(NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)COC2CC(C)CCC2C(C)C)C(N)=O)cc1
Standard InChI: InChI=1S/C46H62F2N5O9P/c1-5-31-15-19-34(20-16-31)43(56)50-24-10-9-13-37(42(49)55)52-45(58)39(27-33-17-21-35(22-18-33)46(47,48)63(59,60)61)53-44(57)38(26-32-11-7-6-8-12-32)51-41(54)28-62-40-25-30(4)14-23-36(40)29(2)3/h6-8,11-12,15-22,29-30,36-40H,5,9-10,13-14,23-28H2,1-4H3,(H2,49,55)(H,50,56)(H,51,54)(H,52,58)(H,53,57)(H2,59,60,61)
Standard InChI Key: DZZMIHDOJVEPRL-UHFFFAOYSA-N
Associated Targets(Human)
PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 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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PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 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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PTPN9 Tchem Tyrosine-protein phosphatase non-receptor type 9 (97 Activities)
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PTPA Tchem Protein phosphatase 2A regulatory subunit B' (34 Activities)
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PTPRF Tchem Receptor-type tyrosine-protein phosphatase F (LAR) (718 Activities)
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PTPRC Tchem Leukocyte common antigen (2317 Activities)
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CDC14A Tbio Dual specificity protein phosphatase CDC14A (30 Activities)
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DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)
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DUSP22 Tbio Dual specificity phosphatase 22 (89 Activities)
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ACP1 Tchem Low molecular weight phosphotyrosine protein phosphatase (1161 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: 898.00 | Molecular Weight (Monoisotopic): 897.4253 | AlogP: 5.28 | #Rotatable Bonds: 23 |
| Polar Surface Area: 226.25 | Molecular Species: ACID | HBA: 7 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 0.49 | CX Basic pKa: | CX LogP: 5.16 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 63 | QED Weighted: 0.05 | Np Likeness Score: -0.17 |
References
| 1. (2015) Inhibitors of protein tyrosine phosphatases, |
Source
Source(1):