ID: ALA3357924

Max Phase: Preclinical

Molecular Formula: C15H16N4O11

Molecular Weight: 428.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@H]1O[C@H](n2c(=O)[nH]c(=O)c3c2no[n+]3[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C15H16N4O11/c1-5(20)26-4-8-10(27-6(2)21)11(28-7(3)22)14(29-8)18-12-9(19(25)30-17-12)13(23)16-15(18)24/h8,10-11,14H,4H2,1-3H3,(H,16,23,24)/t8-,10-,11+,14+/m1/s1

Standard InChI Key:  IKTHVIMWXFDOLY-GJTWSCIVSA-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: 428.31

Molecular Weight (Monoisotopic): 428.0816

AlogP: -2.36

#Rotatable Bonds: 5

Polar Surface Area: 195.96

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.03

CX Basic pKa:

CX LogP: -3.01

CX LogD: -3.53

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: 0.56

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