ID: ALA4581647

Max Phase: Preclinical

Molecular Formula: C16H17N5O4

Molecular Weight: 343.34

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1c(-c1ccccn1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H17N5O4/c17-14-11-8(9-3-1-2-4-18-9)5-21(15(11)20-7-19-14)16-13(24)12(23)10(6-22)25-16/h1-5,7,10,12-13,16,22-24H,6H2,(H2,17,19,20)/t10-,12-,13-,16-/m1/s1

Standard InChI Key:  AFDZDTKRHOMBDM-XNIJJKJLSA-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: 343.34

Molecular Weight (Monoisotopic): 343.1281

AlogP: -0.31

#Rotatable Bonds: 3

Polar Surface Area: 139.54

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.46

CX Basic pKa: 6.23

CX LogP: -0.46

CX LogD: -0.49

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.51

Np Likeness Score: 0.50

References

1. Hulpia F, Campagnaro GD, Scortichini M, Van Hecke K, Maes L, de Koning HP, Caljon G, Van Calenbergh S..  (2019)  Revisiting tubercidin against kinetoplastid parasites: Aromatic substitutions at position 7 improve activity and reduce toxicity.,  164  [PMID:30677668] [10.1016/j.ejmech.2018.12.050]

Source

Source(1):

• Scientific Literature