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ID: ALA2316907
Max Phase: Preclinical
Molecular Formula: C24H13F3O5
Molecular Weight: 438.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2c(C#Cc3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
Standard InChI: InChI=1S/C24H13F3O5/c25-24(26,27)32-16-9-6-14(7-10-16)8-11-17-18-12-19(23(29)30)20(28)13-21(18)31-22(17)15-4-2-1-3-5-15/h1-7,9-10,12-13,28H,(H,29,30)
Standard InChI Key: CMOKPKRDZUEWNH-UHFFFAOYSA-N
Associated Targets(Human)
Receptor-type tyrosine-protein phosphatase gamma 63 Activities
Receptor-type tyrosine-protein phosphatase F (LAR) 718 Activities
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Receptor-type tyrosine-protein phosphatase alpha 287 Activities
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Dual specificity protein phosphatase CDC14A 30 Activities
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Low molecular weight phosphotyrosine protein phosphatase 1161 Activities
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Dual specificity phosphatase 22 89 Activities
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Laforin 13 Activities
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Protein-tyrosine phosphatase LC-PTP 886 Activities
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Protein-tyrosine phosphatase 1E 88 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Leukocyte common antigen 2317 Activities
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Tyrosine-protein phosphatase non-receptor type 9 97 Activities
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Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
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Protein-tyrosine phosphatase 2C 2297 Activities
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Protein-tyrosine phosphatase 1C 687 Activities
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T-cell protein-tyrosine phosphatase 1317 Activities
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Protein-tyrosine phosphatase 1B 8528 Activities
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Associated Targets(non-human)
Probable low molecular weight protein-tyrosine-phosphatase 435 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: 438.36 | Molecular Weight (Monoisotopic): 438.0715 | AlogP: 5.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.90 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.35 | CX Basic pKa: | CX LogP: 7.26 | CX LogD: 3.84 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -0.23 |
References
| 1. He Y, Xu J, Yu ZH, Gunawan AM, Wu L, Wang L, Zhang ZY.. (2013) Discovery and evaluation of novel inhibitors of mycobacterium protein tyrosine phosphatase B from the 6-Hydroxy-benzofuran-5-carboxylic acid scaffold., 56 (3): [PMID:23305444] [10.1021/jm301781p] |
| 2. He Y, Liu S, Menon A, Stanford S, Oppong E, Gunawan AM, Wu L, Wu DJ, Barrios AM, Bottini N, Cato AC, Zhang ZY.. (2013) A potent and selective small-molecule inhibitor for the lymphoid-specific tyrosine phosphatase (LYP), a target associated with autoimmune diseases., 56 (12): [PMID:23713581] [10.1021/jm400248c] |
Source
Source(1):