ID: ALA5196923

Max Phase: Preclinical

Molecular Formula: C17H22N4O6

Molecular Weight: 378.39

Representations

Canonical SMILES:  C[C@H](NC(=O)c1n[nH]nc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[C@H](O)c1ccccc1

Standard InChI:  InChI=1S/C17H22N4O6/c1-8(13(23)9-5-3-2-4-6-9)18-17(26)12-11(19-21-20-12)16-15(25)14(24)10(7-22)27-16/h2-6,8,10,13-16,22-25H,7H2,1H3,(H,18,26)(H,19,20,21)/t8-,10+,13-,14+,15+,16-/m0/s1

Standard InChI Key:  STHHSJSWAUNCOX-GTIXZKHASA-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: 378.39

Molecular Weight (Monoisotopic): 378.1539

AlogP: -1.19

#Rotatable Bonds: 6

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: 8.28

CX Basic pKa:

CX LogP: -1.42

CX LogD: -1.47

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: 0.42

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