| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4284599
Max Phase: Preclinical
Molecular Formula: C19H19N2O4P
Molecular Weight: 370.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(C(Nc2cccc3ccccc23)P(=O)(O)O)cc1
Standard InChI: InChI=1S/C19H19N2O4P/c1-13(22)20-16-11-9-15(10-12-16)19(26(23,24)25)21-18-8-4-6-14-5-2-3-7-17(14)18/h2-12,19,21H,1H3,(H,20,22)(H2,23,24,25)
Standard InChI Key: DCDIYCNYBVLTJK-UHFFFAOYSA-N
Associated Targets(non-human)
TCTS-154 Trans-sialidase (45 Activities)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 370.35 | Molecular Weight (Monoisotopic): 370.1082 | AlogP: 4.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.66 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.42 | CX Basic pKa: | CX LogP: 2.55 | CX LogD: 0.14 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -0.74 |
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):