ID: ALA4636583

Max Phase: Preclinical

Molecular Formula: C23H35N5O7S

Molecular Weight: 525.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(-c3ccccc3)nn2)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C23H35N5O7S/c1-3-15(2)20(24)23(31)26-36(32,33)35-14-19-22(30)21(29)17(13-34-19)10-7-11-28-12-18(25-27-28)16-8-5-4-6-9-16/h4-6,8-9,12,15,17,19-22,29-30H,3,7,10-11,13-14,24H2,1-2H3,(H,26,31)/t15?,17-,19-,20+,21+,22-/m1/s1

Standard InChI Key:  DNOFFMHVFVIEIH-JBWXAVFGSA-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: 525.63

Molecular Weight (Monoisotopic): 525.2257

AlogP: 0.21

#Rotatable Bonds: 12

Polar Surface Area: 178.89

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.74

CX Basic pKa: 6.88

CX LogP: 0.19

CX LogD: 0.14

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -0.08

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