| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4283535
Max Phase: Preclinical
Molecular Formula: C18H18NO4P
Molecular Weight: 343.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(Nc2cccc3ccccc23)P(=O)(O)O)cc1
Standard InChI: InChI=1S/C18H18NO4P/c1-23-15-11-9-14(10-12-15)18(24(20,21)22)19-17-8-4-6-13-5-2-3-7-16(13)17/h2-12,18-19H,1H3,(H2,20,21,22)
Standard InChI Key: BJVCZHODCCQPKL-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: 343.32 | Molecular Weight (Monoisotopic): 343.0973 | AlogP: 4.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.79 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.42 | CX Basic pKa: | CX LogP: 3.03 | CX LogD: 0.62 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -0.41 |
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):