ID: ALA4873064

Max Phase: Preclinical

Molecular Formula: C18H18ClFN4O3

Molecular Weight: 392.82

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(-c2cn([C@@H]3O[C@H](CO)[C@H](F)[C@H]3O)c3ncnc(N)c23)ccc1Cl

Standard InChI:  InChI=1S/C18H18ClFN4O3/c1-8-4-9(2-3-11(8)19)10-5-24(17-13(10)16(21)22-7-23-17)18-15(26)14(20)12(6-25)27-18/h2-5,7,12,14-15,18,25-26H,6H2,1H3,(H2,21,22,23)/t12-,14+,15-,18-/m1/s1

Standard InChI Key:  TUMKXXNCBXAOJY-MJXUCMMTSA-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: 392.82

Molecular Weight (Monoisotopic): 392.1051

AlogP: 2.23

#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: 2.38

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: 0.05

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