ID: ALA4467328

Max Phase: Preclinical

Molecular Formula: C15H24N4O9S

Molecular Weight: 436.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](N)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/C15H24N4O9S/c1-7(2)5-8(16)13(23)18-29(25,26)27-6-9-11(21)12(22)14(28-9)19-4-3-10(20)17-15(19)24/h3-4,7-9,11-12,14,21-22H,5-6,16H2,1-2H3,(H,18,23)(H,17,20,24)/t8-,9+,11+,12+,14+/m0/s1

Standard InChI Key:  ZSXZGQLSAQIVTI-XKYXEJCGSA-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: 436.44

Molecular Weight (Monoisotopic): 436.1264

AlogP: -3.09

#Rotatable Bonds: 8

Polar Surface Area: 203.04

Molecular Species: ACID

HBA: 11

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.75

CX Basic pKa: 6.80

CX LogP: -2.93

CX LogD: -2.98

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.28

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