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ID: ALA2011703
Max Phase: Preclinical
Molecular Formula: C31H24N2O5S
Molecular Weight: 536.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/N=C2\S/C(=C\c3cccc(Oc4ccccc4)c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C31H24N2O5S/c1-37-25-16-14-24(15-17-25)32-31-33(20-21-10-12-23(13-11-21)30(35)36)29(34)28(39-31)19-22-6-5-9-27(18-22)38-26-7-3-2-4-8-26/h2-19H,20H2,1H3,(H,35,36)/b28-19-,32-31-
Standard InChI Key: HYNMMCAQHPZHCX-VFHDLGNDSA-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: 536.61 | Molecular Weight (Monoisotopic): 536.1406 | AlogP: 6.99 | #Rotatable Bonds: 8 |
| 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: 6.44 | CX LogD: 3.75 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: -1.13 |
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):