4-((2R,3S,4R,5R)-4-(benzyloxy)-5-(benzyloxymethyl)-3-fluorotetrahydrofuran-2-yl)-6-methyl-5,7-dioxo-4,5,6,7-tetrahydro-[1,2,5]oxadiazolo[3,4-d]pyrimidine 1-oxide

ID: ALA3357930

Chembl Id: CHEMBL3357930

PubChem CID: 118722529

Max Phase: Preclinical

Molecular Formula: C24H23FN4O7

Molecular Weight: 498.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(no[n+]2[O-])n([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2F)c1=O

Standard InChI:  InChI=1S/C24H23FN4O7/c1-27-22(30)19-21(26-36-29(19)32)28(24(27)31)23-18(25)20(34-13-16-10-6-3-7-11-16)17(35-23)14-33-12-15-8-4-2-5-9-15/h2-11,17-18,20,23H,12-14H2,1H3/t17-,18+,20-,23-/m1/s1

Standard InChI Key:  MJYLDOFCWWNQJN-DNGCBJQESA-N

Alternative Forms

1. Parent:

   

   ALA3357930

   ---

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

Calculated Properties

Molecular Weight: 498.47

Molecular Weight (Monoisotopic): 498.1551

AlogP: 1.36

#Rotatable Bonds: 8

Polar Surface Area: 124.66

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.56

CX LogD: 1.56

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -0.06

References

1. Xu X, Wang J, Yao Q..  (2015)  Synthesis and quantitative structure-activity relationship (QSAR) analysis of some novel oxadiazolo[3,4-d]pyrimidine nucleosides derivatives as antiviral agents.,  25  (2): [PMID:25515560] [10.1016/j.bmcl.2014.11.065]

Source

Source(1):

• Scientific Literature