ID: ALA4215986

Max Phase: Preclinical

Molecular Formula: C17H26N6O7S

Molecular Weight: 458.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C17H26N6O7S/c1-3-8(2)11(18)16(26)22-31(27,28)29-6-10-13(24)14(25)17(30-10)23-7-21-12-9(23)4-5-20-15(12)19/h4-5,7-8,10-11,13-14,17,24-25H,3,6,18H2,1-2H3,(H2,19,20)(H,22,26)/t8-,10+,11-,13+,14+,17+/m0/s1

Standard InChI Key:  BPXRJFFCWVRWIR-YALYPAJYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 458.50

Molecular Weight (Monoisotopic): 458.1584

AlogP: -1.62

#Rotatable Bonds: 8

Polar Surface Area: 204.91

Molecular Species: ACID

HBA: 12

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.76

CX Basic pKa: 8.28

CX LogP: -2.66

CX LogD: -2.47

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: 0.66

References

1. Zhang B, De Graef S, Nautiyal M, Pang L, Gadakh B, Froeyen M, Van Mellaert L, Strelkov SV, Weeks SD, Van Aerschot A..  (2018)  Family-wide analysis of aminoacyl-sulfamoyl-3-deazaadenosine analogues as inhibitors of aminoacyl-tRNA synthetases.,  148  [PMID:29477072] [10.1016/j.ejmech.2018.02.013]

Source

Source(1):

• Scientific Literature