ID: ALA4460886

Max Phase: Preclinical

Molecular Formula: C18H23N5O9S

Molecular Weight: 485.48

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ccn([C@@H]2O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c(=O)n1

Standard InChI:  InChI=1S/C18H23N5O9S/c19-11(7-9-1-3-10(24)4-2-9)16(27)22-33(29,30)31-8-12-14(25)15(26)17(32-12)23-6-5-13(20)21-18(23)28/h1-6,11-12,14-15,17,24-26H,7-8,19H2,(H,22,27)(H2,20,21,28)/t11-,12+,14+,15+,17+/m0/s1

Standard InChI Key:  CKVJPUGSXWTYBR-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: 485.48

Molecular Weight (Monoisotopic): 485.1216

AlogP: -2.90

#Rotatable Bonds: 8

Polar Surface Area: 229.32

Molecular Species: ACID

HBA: 13

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.74

CX Basic pKa: 6.40

CX LogP: -3.21

CX LogD: -3.27

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.22

Np Likeness Score: 0.88

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