ID: ALA125221

Max Phase: Preclinical

Molecular Formula: C26H31N3O8S2

Molecular Weight: 577.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C26H31N3O8S2/c1-3-15(2)21(27)25(32)29-39(33,34)35-13-20-22(30)23(31)24(37-20)26-28-19(14-38-26)16-9-11-18(12-10-16)36-17-7-5-4-6-8-17/h4-12,14-15,20-24,30-31H,3,13,27H2,1-2H3,(H,29,32)/t15?,20-,21+,22-,23-,24-/m1/s1

Standard InChI Key:  VMXXHKARGFATOU-AKYFKCFRSA-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: 577.68

Molecular Weight (Monoisotopic): 577.1553

AlogP: 2.52

#Rotatable Bonds: 11

Polar Surface Area: 170.30

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.74

CX Basic pKa: 6.88

CX LogP: 1.83

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: 0.11

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