ID: ALA2311919

Max Phase: Preclinical

Molecular Formula: C18H20N6O4S

Molecular Weight: 416.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nc(N)nc3c2)c1

Standard InChI:  InChI=1S/C18H20N6O4S/c1-9(25)15(19)17(26)24-29(27,28)12-4-2-3-10(7-12)11-5-6-13-14(8-11)22-18(21)23-16(13)20/h2-9,15,25H,19H2,1H3,(H,24,26)(H4,20,21,22,23)/t9-,15+/m1/s1

Standard InChI Key:  UZDQPUDWNCATGN-PSLIRLAXSA-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: 416.46

Molecular Weight (Monoisotopic): 416.1267

AlogP: -0.03

#Rotatable Bonds: 5

Polar Surface Area: 187.31

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.50

CX Basic pKa: 7.23

CX LogP: -1.01

CX LogD: -0.84

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -0.76

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