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ID: ALA2420031
Max Phase: Preclinical
Molecular Formula: C30H46N3O7P
Molecular Weight: 591.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCc1ccc(-c2cn(C/C=C/CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)nn2)cc1
Standard InChI: InChI=1S/C30H46N3O7P/c1-8-9-10-11-14-24-15-17-25(18-16-24)26-21-33(32-31-26)19-12-13-20-41(36,39-22-37-27(34)29(2,3)4)40-23-38-28(35)30(5,6)7/h12-13,15-18,21H,8-11,14,19-20,22-23H2,1-7H3/b13-12+
Standard InChI Key: STTRFOYPVSQSTA-OUKQBFOZSA-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
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Properties
| Molecular Weight: 591.69 | Molecular Weight (Monoisotopic): 591.3073 | AlogP: 6.94 | #Rotatable Bonds: 16 |
| Polar Surface Area: 118.84 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.23 | CX LogD: 8.23 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.07 | Np Likeness Score: -0.31 |
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):