ID: ALA2311923

Max Phase: Preclinical

Molecular Formula: C19H20N4O4S

Molecular Weight: 400.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nccc3c2)c1

Standard InChI:  InChI=1S/C19H20N4O4S/c1-11(24)17(20)19(25)23-28(26,27)15-4-2-3-12(10-15)13-5-6-16-14(9-13)7-8-22-18(16)21/h2-11,17,24H,20H2,1H3,(H2,21,22)(H,23,25)/t11-,17+/m1/s1

Standard InChI Key:  HLUCXGFIZZDVDM-DIFFPNOSSA-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: 400.46

Molecular Weight (Monoisotopic): 400.1205

AlogP: 1.00

#Rotatable Bonds: 5

Polar Surface Area: 148.40

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.82

CX Basic pKa: 7.06

CX LogP: -0.43

CX LogD: -0.30

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -0.45

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