ID: ALA2311926

Max Phase: Preclinical

Molecular Formula: C20H19N5O4S

Molecular Weight: 425.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3ncnc4[nH]ccc34)cc2c1

Standard InChI:  InChI=1S/C20H19N5O4S/c1-11(26)17(21)20(27)25-30(28,29)15-5-4-12-2-3-13(8-14(12)9-15)18-16-6-7-22-19(16)24-10-23-18/h2-11,17,26H,21H2,1H3,(H,25,27)(H,22,23,24)/t11-,17+/m1/s1

Standard InChI Key:  URBCTQBKEJDJNF-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: 425.47

Molecular Weight (Monoisotopic): 425.1158

AlogP: 1.29

#Rotatable Bonds: 5

Polar Surface Area: 151.06

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.82

CX Basic pKa: 6.44

CX LogP: 0.11

CX LogD: 0.20

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -0.61

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