ID: ALA2311924

Max Phase: Preclinical

Molecular Formula: C18H19N5O4S

Molecular Weight: 401.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3cc(N)ncn3)cc2c1

Standard InChI:  InChI=1S/C18H19N5O4S/c1-10(24)17(20)18(25)23-28(26,27)14-5-4-11-2-3-12(6-13(11)7-14)15-8-16(19)22-9-21-15/h2-10,17,24H,20H2,1H3,(H,23,25)(H2,19,21,22)/t10-,17+/m1/s1

Standard InChI Key:  SKSGONRDNZKNBF-QGHHPUGFSA-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: 401.45

Molecular Weight (Monoisotopic): 401.1158

AlogP: 0.39

#Rotatable Bonds: 5

Polar Surface Area: 161.29

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.84

CX Basic pKa: 6.51

CX LogP: -0.71

CX LogD: -0.50

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -0.52

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