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ID: ALA3098945
Max Phase: Preclinical
Molecular Formula: C26H21NO6S
Molecular Weight: 475.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1OCc1ccccc1
Standard InChI: InChI=1S/C26H21NO6S/c1-32-21-12-9-19(13-22(21)33-16-18-5-3-2-4-6-18)14-23-24(28)27(26(31)34-23)15-17-7-10-20(11-8-17)25(29)30/h2-14H,15-16H2,1H3,(H,29,30)/b23-14-
Standard InChI Key: IBDLCELOQLYTQF-UCQKPKSFSA-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: 475.52 | Molecular Weight (Monoisotopic): 475.1090 | AlogP: 5.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.14 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -1.01 |
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):