ID: ALA5172422

Max Phase: Preclinical

Molecular Formula: C8H12N4O5

Molecular Weight: 244.21

Associated Items:

Representations

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

Standard InChI:  InChI=1S/C8H12N4O5/c9-8(16)4-3(10-12-11-4)7-6(15)5(14)2(1-13)17-7/h2,5-7,13-15H,1H2,(H2,9,16)(H,10,11,12)/t2-,5-,6-,7+/m0/s1

Standard InChI Key:  IJUOARZYZPGODW-PICIFPFTSA-N

Associated Targets(Human)

Huh-7.5 200 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Vero 26788 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Zika virus 1028 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 244.21Molecular Weight (Monoisotopic): 244.0808AlogP: -2.94#Rotatable Bonds: 3
Polar Surface Area: 154.58Molecular Species: NEUTRALHBA: 7HBD: 5
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.31CX Basic pKa: CX LogP: -3.16CX LogD: -3.20
Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.38Np Likeness Score: 0.83

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