| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4280072
Max Phase: Preclinical
Molecular Formula: C18H15F3NO3P
Molecular Weight: 381.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)C(Nc1cccc2ccccc12)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C18H15F3NO3P/c19-18(20,21)14-10-8-13(9-11-14)17(26(23,24)25)22-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,17,22H,(H2,23,24,25)
Standard InChI Key: GGYNYNBCTXCNRF-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: 381.29 | Molecular Weight (Monoisotopic): 381.0742 | AlogP: 5.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.56 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.42 | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 1.69 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -0.73 |
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):