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ID: ALA602231
Max Phase: Preclinical
Molecular Formula: C27H19ClFNO5S
Molecular Weight: 523.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(-c2ccc(-c3ccc(F)c(Cl)c3)cc2)csc1NC(=O)c1ccccc1C(=O)O
Standard InChI: InChI=1S/C27H19ClFNO5S/c1-2-35-27(34)23-20(16-9-7-15(8-10-16)17-11-12-22(29)21(28)13-17)14-36-25(23)30-24(31)18-5-3-4-6-19(18)26(32)33/h3-14H,2H2,1H3,(H,30,31)(H,32,33)
Standard InChI Key: CPAIZRZTFRDJHV-UHFFFAOYSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 1B 8528 Activities
T-cell protein-tyrosine phosphatase 1317 Activities
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Leukocyte common antigen 2317 Activities
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Protein phosphatase 2A regulatory subunit B' 34 Activities
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Receptor-type tyrosine-protein phosphatase F (LAR) 718 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
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Mechanisms of Action
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Properties
| Molecular Weight: 523.97 | Molecular Weight (Monoisotopic): 523.0656 | AlogP: 7.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.91 | CX Basic pKa: | CX LogP: 7.72 | CX LogD: 4.24 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -1.39 |
References
| 1. Ye D, Zhang Y, Wang F, Zheng M, Zhang X, Luo X, Shen X, Jiang H, Liu H.. (2010) Novel thiophene derivatives as PTP1B inhibitors with selectivity and cellular activity., 18 (5): [PMID:20153651] [10.1016/j.bmc.2010.01.055] |
Source
Source(1):