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ID: ALA2420041
Max Phase: Preclinical
Molecular Formula: C22H33N2O10P
Molecular Weight: 516.48
Molecule Type: Small molecule
Associated Items:
ID: ALA2420041
Max Phase: Preclinical
Molecular Formula: C22H33N2O10P
Molecular Weight: 516.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1nccn(C/C=C/CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)c1=O
Standard InChI: InChI=1S/C22H33N2O10P/c1-21(2,3)19(27)31-14-33-35(29,34-15-32-20(28)22(4,5)6)13-9-8-11-24-12-10-23-16(17(24)25)18(26)30-7/h8-10,12H,11,13-15H2,1-7H3/b9-8+
Standard InChI Key: HDVRCFOMBQQJSY-CMDGGOBGSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 516.48 | Molecular Weight (Monoisotopic): 516.1873 | AlogP: 2.91 | #Rotatable Bonds: 11 |
Polar Surface Area: 149.32 | Molecular Species: | 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: 4.34 | CX LogD: 4.34 |
Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.14 | Np Likeness Score: -0.14 |
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] |
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