ID: ALA4854963

Max Phase: Preclinical

Molecular Formula: C11H13FN4O3

Molecular Weight: 268.25

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@H](F)[C@H]1O

Standard InChI:  InChI=1S/C11H13FN4O3/c12-7-6(3-17)19-11(8(7)18)16-2-1-5-9(13)14-4-15-10(5)16/h1-2,4,6-8,11,17-18H,3H2,(H2,13,14,15)/t6-,7+,8-,11-/m1/s1

Standard InChI Key:  GDPUARBADGPVIX-FBSDJGSXSA-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: 268.25

Molecular Weight (Monoisotopic): 268.0972

AlogP: -0.40

#Rotatable Bonds: 2

Polar Surface Area: 106.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.30

CX Basic pKa: 6.51

CX LogP: -0.39

CX LogD: -0.44

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: 0.68

References

1. Bouton J, Furquim d'Almeida A, Maes L, Caljon G, Van Calenbergh S, Hulpia F..  (2021)  Synthesis and evaluation of 3'-fluorinated 7-deazapurine nucleosides as antikinetoplastid agents.,  216  [PMID:33667845] [10.1016/j.ejmech.2021.113290]

Source

Source(1):

• Scientific Literature