ID: ALA2311928

Max Phase: Preclinical

Molecular Formula: C18H19N3O5S

Molecular Weight: 389.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(c2)CNC3=O)c1

Standard InChI:  InChI=1S/C18H19N3O5S/c1-10(22)16(19)18(24)21-27(25,26)14-4-2-3-11(8-14)12-5-6-15-13(7-12)9-20-17(15)23/h2-8,10,16,22H,9,19H2,1H3,(H,20,23)(H,21,24)/t10-,16+/m1/s1

Standard InChI Key:  DWJGNVFDIJMANO-HWPZZCPQSA-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: 389.43

Molecular Weight (Monoisotopic): 389.1045

AlogP: 0.11

#Rotatable Bonds: 5

Polar Surface Area: 138.59

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.82

CX Basic pKa: 6.37

CX LogP: -0.84

CX LogD: -0.88

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -0.35

References

1. Teng M, Hilgers MT, Cunningham ML, Borchardt A, Locke JB, Abraham S, Haley G, Kwan BP, Hall C, Hough GW, Shaw KJ, Finn J..  (2013)  Identification of bacteria-selective threonyl-tRNA synthetase substrate inhibitors by structure-based design.,  56  (4): [PMID:23362938] [10.1021/jm301756m]

Source

Source(1):

• Scientific Literature