ID: ALA5196544

Max Phase: Preclinical

Molecular Formula: C8H12N4O6

Molecular Weight: 260.21

Representations

Canonical SMILES:  O=C(NO)c1n[nH]nc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C8H12N4O6/c13-1-2-5(14)6(15)7(18-2)3-4(8(16)11-17)10-12-9-3/h2,5-7,13-15,17H,1H2,(H,11,16)(H,9,10,12)/t2-,5-,6-,7+/m1/s1

Standard InChI Key:  SCFPQDQOQYBHNM-ZCIQCHDPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 260.21

Molecular Weight (Monoisotopic): 260.0757

AlogP: -2.92

#Rotatable Bonds: 3

Polar Surface Area: 160.82

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.71

CX Basic pKa:

CX LogP: -3.16

CX LogD: -3.33

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.25

Np Likeness Score: 0.80

References

1. Gonzalez S, Brzuska G, Ouarti A, Gallier F, Solarte C, Ferry A, Uziel J, Krol E, Lubin-Germain N..  (2022)  Anti-HCV and Zika activities of ribavirin C-nucleosides analogues.,  68  [PMID:35661850] [10.1016/j.bmc.2022.116858]

Source

Source(1):

• Scientific Literature