ID: ALA5205640

Max Phase: Preclinical

Molecular Formula: C15H16N4O4S

Molecular Weight: 348.38

Representations

Canonical SMILES:  Cc1ncnc2c1c(-c1nccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C15H16N4O4S/c1-7-10-8(14-16-2-3-24-14)4-19(13(10)18-6-17-7)15-12(22)11(21)9(5-20)23-15/h2-4,6,9,11-12,15,20-22H,5H2,1H3/t9-,11-,12-,15-/m1/s1

Standard InChI Key:  XYGCOCYRBAQYGE-SDBHATRESA-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: 348.38

Molecular Weight (Monoisotopic): 348.0892

AlogP: 0.47

#Rotatable Bonds: 3

Polar Surface Area: 113.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.46

CX Basic pKa: 5.14

CX LogP: -0.23

CX LogD: -0.23

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: 0.22

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