ID: ALA4642116

Max Phase: Preclinical

Molecular Formula: C25H31N5O9S

Molecular Weight: 577.62

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](OCCn2cc(-c3ccccc3)nn2)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C25H31N5O9S/c26-19(12-16-6-8-18(31)9-7-16)25(34)28-40(35,36)39-15-22-24(33)23(32)21(14-38-22)37-11-10-30-13-20(27-29-30)17-4-2-1-3-5-17/h1-9,13,19,21-24,31-33H,10-12,14-15,26H2,(H,28,34)/t19-,21+,22+,23-,24+/m0/s1

Standard InChI Key:  DJOMWLCQUQXLEN-HCSYDALLSA-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: 577.62

Molecular Weight (Monoisotopic): 577.1842

AlogP: -0.90

#Rotatable Bonds: 12

Polar Surface Area: 208.35

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: -0.46

CX LogD: -0.52

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -0.06

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