ID: ALA340359

Max Phase: Preclinical

Molecular Formula: C25H31N3O8S2

Molecular Weight: 565.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc4cc(OC)ccc4c3)cs2)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C25H31N3O8S2/c1-4-13(2)20(26)24(31)28-38(32,33)35-11-19-21(29)22(30)23(36-19)25-27-18(12-37-25)16-6-5-15-10-17(34-3)8-7-14(15)9-16/h5-10,12-13,19-23,29-30H,4,11,26H2,1-3H3,(H,28,31)/t13?,19-,20+,21-,22-,23-/m1/s1

Standard InChI Key:  WCVCPXUETPTILF-LFBGXFJISA-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: 565.67

Molecular Weight (Monoisotopic): 565.1553

AlogP: 1.88

#Rotatable Bonds: 10

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: 1.16

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: 0.23

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