ID: ALA5207092

Max Phase: Preclinical

Molecular Formula: C16H19N5O4

Molecular Weight: 345.36

Representations

Canonical SMILES:  Cc1ncnc2c1c(-c1cnn(C)c1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H19N5O4/c1-8-12-10(9-3-19-20(2)4-9)5-21(15(12)18-7-17-8)16-14(24)13(23)11(6-22)25-16/h3-5,7,11,13-14,16,22-24H,6H2,1-2H3/t11-,13-,14-,16-/m1/s1

Standard InChI Key:  CSWHMDTUYRAJEJ-XKVFNRALSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 345.36

Molecular Weight (Monoisotopic): 345.1437

AlogP: -0.25

#Rotatable Bonds: 3

Polar Surface Area: 118.45

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.46

CX Basic pKa: 5.34

CX LogP: -0.84

CX LogD: -0.84

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: 0.02

References

1. Lin C, Karalic I, Matheeussen A, Feijens PB, Hulpia F, Maes L, Caljon G, Van Calenbergh S..  (2022)  Exploration of 6-methyl-7-(Hetero)Aryl-7-Deazapurine ribonucleosides as antileishmanial agents.,  237  [PMID:35533570] [10.1016/j.ejmech.2022.114367]

Source

Source(1):

• Scientific Literature