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ID: ALA3098857
Max Phase: Preclinical
Molecular Formula: C31H23FN2O4S
Molecular Weight: 538.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)c(F)c3)S/C2=N\c2ccccc2)cc1
Standard InChI: InChI=1S/C31H23FN2O4S/c32-26-17-23(13-16-27(26)38-20-22-7-3-1-4-8-22)18-28-29(35)34(19-21-11-14-24(15-12-21)30(36)37)31(39-28)33-25-9-5-2-6-10-25/h1-18H,19-20H2,(H,36,37)/b28-18-,33-31-
Standard InChI Key: ZXJIAFBTLXRCMU-HXGGSSIYSA-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: 538.60 | Molecular Weight (Monoisotopic): 538.1363 | AlogP: 6.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 79.20 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.12 | CX Basic pKa: 3.13 | CX LogP: 6.90 | CX LogD: 4.11 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.25 | Np Likeness Score: -1.33 |
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):