ID: ALA2316959

Max Phase: Preclinical

Molecular Formula: C16H18N2O5S

Molecular Weight: 350.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C16H18N2O5S/c1-11(19)15(17)16(20)18-24(21,22)14-9-7-13(8-10-14)23-12-5-3-2-4-6-12/h2-11,15,19H,17H2,1H3,(H,18,20)/t11-,15+/m1/s1

Standard InChI Key:  GQOOTLQXDJFPAN-ABAIWWIYSA-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: 350.40

Molecular Weight (Monoisotopic): 350.0936

AlogP: 0.99

#Rotatable Bonds: 6

Polar Surface Area: 118.72

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.83

CX Basic pKa: 6.37

CX LogP: 0.19

CX LogD: 0.15

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -0.54

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