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ID: ALA2420036
Max Phase: Preclinical
Molecular Formula: C22H32N3O7PS
Molecular Weight: 513.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cc(-c2cccs2)nn1)OCOC(=O)C(C)(C)C
Standard InChI: InChI=1S/C22H32N3O7PS/c1-21(2,3)19(26)29-15-31-33(28,32-16-30-20(27)22(4,5)6)12-8-7-11-25-14-17(23-24-25)18-10-9-13-34-18/h7-10,13-14H,11-12,15-16H2,1-6H3/b8-7+
Standard InChI Key: XKFWFKXRXQQASB-BQYQJAHWSA-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: 513.55 | Molecular Weight (Monoisotopic): 513.1699 | AlogP: 4.88 | #Rotatable Bonds: 11 |
| Polar Surface Area: 118.84 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.27 | CX LogD: 5.27 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.18 | Np Likeness Score: -0.83 |
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):