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ID: ALA3098856
Max Phase: Preclinical
Molecular Formula: C32H26N2O5S
Molecular Weight: 550.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCc1ccccc1
Standard InChI: InChI=1S/C32H26N2O5S/c1-38-28-18-24(14-17-27(28)39-21-23-8-4-2-5-9-23)19-29-30(35)34(20-22-12-15-25(16-13-22)31(36)37)32(40-29)33-26-10-6-3-7-11-26/h2-19H,20-21H2,1H3,(H,36,37)/b29-19-,33-32-
Standard InChI Key: RWERMHDAZTZHFC-PCYGFIDKSA-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: 550.64 | Molecular Weight (Monoisotopic): 550.1562 | AlogP: 6.78 | #Rotatable Bonds: 9 |
| Polar Surface Area: 88.43 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.12 | CX Basic pKa: 3.13 | CX LogP: 6.60 | CX LogD: 3.81 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.23 | Np Likeness Score: -1.04 |
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):