ID: ALA4639922

Max Phase: Preclinical

Molecular Formula: C24H30N6O8S

Molecular Weight: 562.61

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C24H30N6O8S/c25-19(12-15-6-8-18(31)9-7-15)24(34)28-39(35,36)38-14-20-22(33)21(32)17(13-37-20)10-11-30-27-23(26-29-30)16-4-2-1-3-5-16/h1-9,17,19-22,31-33H,10-14,25H2,(H,28,34)/t17-,19+,20-,21+,22-/m1/s1

Standard InChI Key:  WIXKRGRTDDGDQH-KMKNWIINSA-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: 562.61

Molecular Weight (Monoisotopic): 562.1846

AlogP: -0.88

#Rotatable Bonds: 11

Polar Surface Area: 212.01

Molecular Species: ACID

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.74

CX Basic pKa: 6.40

CX LogP: -0.39

CX LogD: -0.29

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -0.22

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