ID: ALA4879131

Max Phase: Preclinical

Molecular Formula: C17H15ClF2N4O3

Molecular Weight: 396.78

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1c(-c1ccc(Cl)c(F)c1)cn2[C@@H]1O[C@H](CO)[C@H](F)[C@H]1O

Standard InChI:  InChI=1S/C17H15ClF2N4O3/c18-9-2-1-7(3-10(9)19)8-4-24(16-12(8)15(21)22-6-23-16)17-14(26)13(20)11(5-25)27-17/h1-4,6,11,13-14,17,25-26H,5H2,(H2,21,22,23)/t11-,13+,14-,17-/m1/s1

Standard InChI Key:  WLQGZOSZWKSOQM-ABYLEIOUSA-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: 396.78

Molecular Weight (Monoisotopic): 396.0801

AlogP: 2.06

#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: 2.01

CX LogD: 1.97

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -0.10

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