ID: ALA5188305

Max Phase: Preclinical

Molecular Formula: C10H15FN4O3

Molecular Weight: 258.25

Representations

Canonical SMILES:  Nc1nc(=O)n([C@@H]2CN[C@H](CO)[C@@H](O)C2)cc1F

Standard InChI:  InChI=1S/C10H15FN4O3/c11-6-3-15(10(18)14-9(6)12)5-1-8(17)7(4-16)13-2-5/h3,5,7-8,13,16-17H,1-2,4H2,(H2,12,14,18)/t5-,7+,8-/m0/s1

Standard InChI Key:  UTSDBKVTVICVEK-ARDNSNSESA-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: 258.25

Molecular Weight (Monoisotopic): 258.1128

AlogP: -1.78

#Rotatable Bonds: 2

Polar Surface Area: 113.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.18

CX LogP: -2.49

CX LogD: -3.34

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.50

Np Likeness Score: 0.54

References

1. De Fenza M, Esposito A, Talarico G, Andrei G, Snoeck R, D'Alonzo D, Guaragna A..  (2022)  Synthesis and antiviral properties of biomimetic iminosugar-based nucleosides.,  241  [PMID:35933787] [10.1016/j.ejmech.2022.114618]

Source

Source(1):

• Scientific Literature