ID: ALA2420035

Max Phase: Preclinical

Molecular Formula: C19H32N3O8P

Molecular Weight: 461.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C(=O)OCOP(=O)(C/C=C/Cn1cc(CO)nn1)OCOC(=O)C(C)(C)C

Standard InChI:  InChI=1S/C19H32N3O8P/c1-18(2,3)16(24)27-13-29-31(26,30-14-28-17(25)19(4,5)6)10-8-7-9-22-11-15(12-23)20-21-22/h7-8,11,23H,9-10,12-14H2,1-6H3/b8-7+

Standard InChI Key:  JEOFNOTYHZNBAM-BQYQJAHWSA-N

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

Properties

Molecular Weight: 461.45

Molecular Weight (Monoisotopic): 461.1927

AlogP: 2.65

#Rotatable Bonds: 11

Polar Surface Area: 139.07

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.90

CX Basic pKa:

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.23

Np Likeness Score: -0.33

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):

• Scientific Literature