ID: ALA125820

Max Phase: Preclinical

Molecular Formula: C22H31N3O7S2

Molecular Weight: 513.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccccc3)cs2)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C22H31N3O7S2/c1-3-13(2)17(23)21(28)25-34(29,30)31-11-16-18(26)19(27)20(32-16)22-24-15(12-33-22)10-9-14-7-5-4-6-8-14/h4-8,12-13,16-20,26-27H,3,9-11,23H2,1-2H3,(H,25,28)/t13?,16-,17+,18-,19-,20-/m1/s1

Standard InChI Key:  QMWNPOPSMQKQAL-WJIOLOIHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 513.64

Molecular Weight (Monoisotopic): 513.1603

AlogP: 0.84

#Rotatable Bonds: 11

Polar Surface Area: 161.07

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.77

CX Basic pKa: 6.88

CX LogP: 0.71

CX LogD: 0.66

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: 0.21

References

1. Yu XY, Hill JM, Yu G, Wang W, Kluge AF, Wendler P, Gallant P..  (1999)  Synthesis and structure-activity relationships of a series of novel thiazoles as inhibitors of aminoacyl-tRNA synthetases.,  9  (3): [PMID:10091687] [10.1016/s0960-894x(98)00738-0]

Source

Source(1):

• Scientific Literature