ID: ALA4866903

Max Phase: Preclinical

Molecular Formula: C17H17FN4O3

Molecular Weight: 344.35

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O

Standard InChI:  InChI=1S/C17H17FN4O3/c18-13-11(7-23)25-17(14(13)24)22-6-10(9-4-2-1-3-5-9)12-15(19)20-8-21-16(12)22/h1-6,8,11,13-14,17,23-24H,7H2,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1

Standard InChI Key:  WGUVFYMJUOFAAB-LSCFUAHRSA-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: 344.35

Molecular Weight (Monoisotopic): 344.1285

AlogP: 1.27

#Rotatable Bonds: 3

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: 6.37

CX LogP: 1.26

CX LogD: 1.22

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: 0.40

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