ID: ALA4648043

Max Phase: Preclinical

Molecular Formula: C22H33N5O8S

Molecular Weight: 527.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](OCCn2cc(-c3ccccc3)nn2)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C22H33N5O8S/c1-3-14(2)19(23)22(30)25-36(31,32)35-13-18-21(29)20(28)17(12-34-18)33-10-9-27-11-16(24-26-27)15-7-5-4-6-8-15/h4-8,11,14,17-21,28-29H,3,9-10,12-13,23H2,1-2H3,(H,25,30)/t14?,17-,18-,19+,20+,21-/m1/s1

Standard InChI Key:  UZLLFMFZKAOOHK-AUNGJVSRSA-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: 527.60

Molecular Weight (Monoisotopic): 527.2050

AlogP: -0.80

#Rotatable Bonds: 12

Polar Surface Area: 188.12

Molecular Species: ACID

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.74

CX Basic pKa: 6.88

CX LogP: -0.48

CX LogD: -0.52

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -0.18

References

1. De Ruysscher D, Pang L, Mattelaer CA, Nautiyal M, De Graef S, Rozenski J, Strelkov SV, Lescrinier E, Weeks SD, Van Aerschot A..  (2020)  Phenyltriazole-functionalized sulfamate inhibitors targeting tyrosyl- or isoleucyl-tRNA synthetase.,  28  (15): [PMID:32631562] [10.1016/j.bmc.2020.115580]

Source

Source(1):

• Scientific Literature