| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4289914
Max Phase: Preclinical
Molecular Formula: C19H14F6NO3P
Molecular Weight: 449.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)C(Nc1cccc2ccccc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C19H14F6NO3P/c20-18(21,22)13-8-12(9-14(10-13)19(23,24)25)17(30(27,28)29)26-16-7-3-5-11-4-1-2-6-15(11)16/h1-10,17,26H,(H2,27,28,29)
Standard InChI Key: SJWOOQVYQQBIDH-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: 449.29 | Molecular Weight (Monoisotopic): 449.0615 | AlogP: 6.17 | #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: 4.98 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -0.63 |
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):