ID: ALA4849363

Max Phase: Preclinical

Molecular Formula: C11H11BrFN3O4

Molecular Weight: 348.13

Molecule Type: Unknown

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](n2cc(Br)c3c(O)ncnc32)[C@H](O)[C@H]1F

Standard InChI:  InChI=1S/C11H11BrFN3O4/c12-4-1-16(9-6(4)10(19)15-3-14-9)11-8(18)7(13)5(2-17)20-11/h1,3,5,7-8,11,17-18H,2H2,(H,14,15,19)/t5-,7+,8-,11-/m1/s1

Standard InChI Key:  ZMNKGGRWGFVBMJ-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: 348.13

Molecular Weight (Monoisotopic): 346.9917

AlogP: 0.49

#Rotatable Bonds: 2

Polar Surface Area: 100.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.04

CX Basic pKa: 2.42

CX LogP: 0.91

CX LogD: 0.91

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: 0.42

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