ID: ALA4754468

Max Phase: Preclinical

Molecular Formula: C8H12N4O5

Molecular Weight: 244.21

Molecule Type: Unknown

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+/m1/s1

Standard InChI Key:  IJUOARZYZPGODW-ZCIQCHDPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 244.21

Molecular Weight (Monoisotopic): 244.0808

AlogP: -2.94

#Rotatable Bonds: 3

Polar Surface Area: 154.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.31

CX Basic pKa:

CX LogP: -3.16

CX LogD: -3.20

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.38

Np Likeness Score: 0.83

References

1. Sabat N,Migianu-Griffoni E,Tudela T,Lecouvey M,Kellouche S,Carreiras F,Gallier F,Uziel J,Lubin-Germain N.  (2020)  Synthesis and antitumor activities investigation of a C-nucleoside analogue of ribavirin.,  188  [PMID:31883488] [10.1016/j.ejmech.2019.112009]

2. 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