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ID: ALA2420034
Max Phase: Preclinical
Molecular Formula: C26H38N3O9P
Molecular Weight: 567.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)cc(-c2cn(C/C=C/CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)nn2)c1
Standard InChI: InChI=1S/C26H38N3O9P/c1-25(2,3)23(30)35-17-37-39(32,38-18-36-24(31)26(4,5)6)12-10-9-11-29-16-22(27-28-29)19-13-20(33-7)15-21(14-19)34-8/h9-10,13-16H,11-12,17-18H2,1-8H3/b10-9+
Standard InChI Key: XNSVLPJDAOAAGJ-MDZDMXLPSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
PBMC 10003 Activities
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Associated Targets(non-human)
Vero 26788 Activities
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Human immunodeficiency virus 3636 Activities
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Hepatitis C virus 23859 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 567.58 | Molecular Weight (Monoisotopic): 567.2346 | AlogP: 4.84 | #Rotatable Bonds: 13 |
| Polar Surface Area: 137.30 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.24 | CX LogD: 5.24 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.14 | Np Likeness Score: -0.39 |
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):