ID: ALA4859430

Max Phase: Preclinical

Molecular Formula: C11H12BrFN4O3

Molecular Weight: 347.14

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@H](F)[C@H]1O

Standard InChI:  InChI=1S/C11H12BrFN4O3/c12-4-1-17(10-6(4)9(14)15-3-16-10)11-8(19)7(13)5(2-18)20-11/h1,3,5,7-8,11,18-19H,2H2,(H2,14,15,16)/t5-,7+,8-,11-/m1/s1

Standard InChI Key:  CVACYHQPPZGJNP-GZCUOZMLSA-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: 347.14

Molecular Weight (Monoisotopic): 346.0077

AlogP: 0.36

#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: 5.77

CX LogP: 0.38

CX LogD: 0.37

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: 0.56

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