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ID: ALA4295254
Max Phase: Preclinical
Molecular Formula: C17H15N2O5P
Molecular Weight: 358.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(C(Nc2cccc3ccccc23)P(=O)(O)O)cc1
Standard InChI: InChI=1S/C17H15N2O5P/c20-19(21)14-10-8-13(9-11-14)17(25(22,23)24)18-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,17-18H,(H2,22,23,24)
Standard InChI Key: DSAYGXUEIXBXOT-UHFFFAOYSA-N
Associated Targets(non-human)
TCTS-154 Trans-sialidase (45 Activities)
nanA Sialidase A (49 Activities)
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nanH Sialidase (337 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: 358.29 | Molecular Weight (Monoisotopic): 358.0719 | AlogP: 4.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.70 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.42 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 0.77 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.36 | Np Likeness Score: -0.80 |
References
| 1. Chen Z, Marcé P, Resende R, Alzari PM, Frasch AC, van den Elsen JMH, Crennell SJ, Watts AG.. (2018) The synthesis and kinetic evaluation of aryl α-aminophosphonates as novel inhibitors of T. cruzi trans-sialidase., 158 [PMID:30199703] [10.1016/j.ejmech.2018.08.089] |
Source
Source(1):