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ID: ALA2011705
Max Phase: Preclinical
Molecular Formula: C32H26N2O5S
Molecular Weight: 550.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/N=C2\S/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C32H26N2O5S/c1-38-27-16-14-26(15-17-27)33-32-34(20-22-10-12-25(13-11-22)31(36)37)30(35)29(40-32)19-24-8-5-9-28(18-24)39-21-23-6-3-2-4-7-23/h2-19H,20-21H2,1H3,(H,36,37)/b29-19-,33-32-
Standard InChI Key: UMZVOCOSSAZIRB-PCYGFIDKSA-N
Associated Targets(Human)
T-cell protein-tyrosine phosphatase 1317 Activities
Low molecular weight phosphotyrosine protein phosphatase 1161 Activities
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Protein-tyrosine phosphatase 1B 8528 Activities
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Associated Targets(non-human)
C2C12 756 Activities
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Protein-tyrosine phosphatase 1B 163 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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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: 4.22 | CX Basic pKa: 3.54 | CX LogP: 6.50 | CX LogD: 3.82 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.23 | Np Likeness Score: -1.18 |
References
| 1. Ottanà R, Maccari R, Amuso S, Wolber G, Schuster D, Herdlinger S, Manao G, Camici G, Paoli P.. (2012) New 4-[(5-arylidene-2-arylimino-4-oxo-3-thiazolidinyl)methyl]benzoic acids active as protein tyrosine phosphatase inhibitors endowed with insulinomimetic effect on mouse C2C12 skeletal muscle cells., 50 [PMID:22381357] [10.1016/j.ejmech.2012.02.012] |
Source
Source(1):