ID: ALA4646149

Max Phase: Preclinical

Molecular Formula: C21H31N3O6

Molecular Weight: 421.49

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](O)[C@H](C)COC[C@H]1OC[C@@H](OCCn2cc(-c3ccccc3)nn2)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C21H31N3O6/c1-14(15(2)25)11-28-12-18-20(26)21(27)19(13-30-18)29-9-8-24-10-17(22-23-24)16-6-4-3-5-7-16/h3-7,10,14-15,18-21,25-27H,8-9,11-13H2,1-2H3/t14-,15+,18-,19-,20-,21+/m1/s1

Standard InChI Key:  CSTWFGRBIUBPPI-QYFYJVOWSA-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: 421.49

Molecular Weight (Monoisotopic): 421.2213

AlogP: 0.48

#Rotatable Bonds: 10

Polar Surface Area: 119.09

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.77

CX Basic pKa:

CX LogP: 0.87

CX LogD: 0.87

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -0.04

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