| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2420038
Max Phase: Preclinical
Molecular Formula: C19H31N4O8P
Molecular Weight: 474.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cc(C(N)=O)nn1)OCOC(=O)C(C)(C)C
Standard InChI: InChI=1S/C19H31N4O8P/c1-18(2,3)16(25)28-12-30-32(27,31-13-29-17(26)19(4,5)6)10-8-7-9-23-11-14(15(20)24)21-22-23/h7-8,11H,9-10,12-13H2,1-6H3,(H2,20,24)/b8-7+
Standard InChI Key: RRJTWRIETOUDNX-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: 474.45 | Molecular Weight (Monoisotopic): 474.1880 | AlogP: 2.25 | #Rotatable Bonds: 11 |
| Polar Surface Area: 161.93 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.69 | CX Basic pKa: | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.22 | Np Likeness Score: -0.53 |
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):