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ID: ALA3098941
Max Phase: Preclinical
Molecular Formula: C26H21NO5S
Molecular Weight: 459.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccc(OCCc4ccccc4)c3)C2=O)cc1
Standard InChI: InChI=1S/C26H21NO5S/c28-24-23(33-26(31)27(24)17-19-9-11-21(12-10-19)25(29)30)16-20-7-4-8-22(15-20)32-14-13-18-5-2-1-3-6-18/h1-12,15-16H,13-14,17H2,(H,29,30)/b23-16-
Standard InChI Key: VWNXWKPADCLXKM-KQWNVCNZSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 1B 8528 Activities
T-cell protein-tyrosine phosphatase 1317 Activities
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Low molecular weight phosphotyrosine protein phosphatase 1161 Activities
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Associated Targets(non-human)
Protein-tyrosine phosphatase 1B 163 Activities
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C2C12 756 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: 459.52 | Molecular Weight (Monoisotopic): 459.1140 | AlogP: 5.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.91 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 5.31 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.14 |
References
| 1. Ottanà R, Maccari R, Mortier J, Caselli A, Amuso S, Camici G, Rotondo A, Wolber G, Paoli P.. (2014) Synthesis, biological activity and structure-activity relationships of new benzoic acid-based protein tyrosine phosphatase inhibitors endowed with insulinomimetic effects in mouse C2C12 skeletal muscle cells., 71 [PMID:24287560] [10.1016/j.ejmech.2013.11.001] |
Source
Source(1):