ID: ALA4860880

Max Phase: Preclinical

Molecular Formula: C12H12F4N4O3

Molecular Weight: 336.25

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C12H12F4N4O3/c13-7-5(2-21)23-11(8(7)22)20-1-4(12(14,15)16)6-9(17)18-3-19-10(6)20/h1,3,5,7-8,11,21-22H,2H2,(H2,17,18,19)/t5-,7-,8-,11-/m1/s1

Standard InChI Key:  NXPPVXUGWNGMBI-IOSLPCCCSA-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: 336.25

Molecular Weight (Monoisotopic): 336.0846

AlogP: 0.62

#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: 5.88

CX LogP: 0.49

CX LogD: 0.48

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: 0.34

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