| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2420032
Max Phase: Preclinical
Molecular Formula: C25H33F3N3O8P
Molecular Weight: 591.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cc(-c2ccc(OC(F)(F)F)cc2)nn1)OCOC(=O)C(C)(C)C
Standard InChI: InChI=1S/C25H33F3N3O8P/c1-23(2,3)21(32)35-16-37-40(34,38-17-36-22(33)24(4,5)6)14-8-7-13-31-15-20(29-30-31)18-9-11-19(12-10-18)39-25(26,27)28/h7-12,15H,13-14,16-17H2,1-6H3/b8-7+
Standard InChI Key: BFKIIHAWRKLUGS-BQYQJAHWSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
PBMC 10003 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Vero 26788 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Human immunodeficiency virus 3636 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Hepatitis C virus 23859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 591.52 | Molecular Weight (Monoisotopic): 591.1957 | AlogP: 5.72 | #Rotatable Bonds: 12 |
| Polar Surface Area: 128.07 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.21 | CX LogD: 7.21 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.13 | Np Likeness Score: -0.64 |
References
| 1. Hamada M, Roy V, McBrayer TR, Whitaker T, Urbina-Blanco C, Nolan SP, Balzarini J, Snoeck R, Andrei G, Schinazi RF, Agrofoglio LA.. (2013) Synthesis and broad spectrum antiviral evaluation of bis(POM) prodrugs of novel acyclic nucleosides., 67 [PMID:23911854] [10.1016/j.ejmech.2013.06.053] |
Source
Source(1):