ID: ALA4558119

Max Phase: Preclinical

Molecular Formula: C18H22N4O10S

Molecular Weight: 486.46

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C18H22N4O10S/c19-11(7-9-1-3-10(23)4-2-9)16(27)21-33(29,30)31-8-12-14(25)15(26)17(32-12)22-6-5-13(24)20-18(22)28/h1-6,11-12,14-15,17,23,25-26H,7-8,19H2,(H,21,27)(H,20,24,28)/t11-,12+,14+,15+,17+/m0/s1

Standard InChI Key:  WEMPOZWVESAOCV-LMWHNAIISA-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: 486.46

Molecular Weight (Monoisotopic): 486.1057

AlogP: -3.19

#Rotatable Bonds: 8

Polar Surface Area: 223.27

Molecular Species: ACID

HBA: 12

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.74

CX Basic pKa: 6.40

CX LogP: -2.83

CX LogD: -2.89

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.22

Np Likeness Score: 0.80

References

1. Nautiyal M, De Graef S, Pang L, Gadakh B, Strelkov SV, Weeks SD, Van Aerschot A..  (2019)  Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases.,  173  [PMID:30995568] [10.1016/j.ejmech.2019.04.003]

Source

Source(1):

• Scientific Literature