ID: ALA4871173

Max Phase: Preclinical

Molecular Formula: C13H13FN4O3

Molecular Weight: 292.27

Molecule Type: Unknown

Representations

Canonical SMILES:  C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c2ncnc(N)c12

Standard InChI:  InChI=1S/C13H13FN4O3/c1-2-6-3-18(12-8(6)11(15)16-5-17-12)13-10(20)9(14)7(4-19)21-13/h1,3,5,7,9-10,13,19-20H,4H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1

Standard InChI Key:  BXFBVBWMXUNDDL-QYVSTXNMSA-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: 292.27

Molecular Weight (Monoisotopic): 292.0972

AlogP: -0.42

#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: 4.93

CX LogP: -0.24

CX LogD: -0.24

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: 0.38

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