ID: ALA3357921

Max Phase: Preclinical

Molecular Formula: C11H14N4O7

Molecular Weight: 314.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(=O)c2c(no[n+]2[O-])n(COCCOC(C)=O)c1=O

Standard InChI:  InChI=1S/C11H14N4O7/c1-3-13-10(17)8-9(12-22-15(8)19)14(11(13)18)6-20-4-5-21-7(2)16/h3-6H2,1-2H3

Standard InChI Key:  QTATXFZEARRZOS-UHFFFAOYSA-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: 314.25

Molecular Weight (Monoisotopic): 314.0862

AlogP: -1.66

#Rotatable Bonds: 6

Polar Surface Area: 132.50

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: -1.80

CX LogD: -1.80

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.35

Np Likeness Score: -0.64

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