ID: ALA2311925

Max Phase: Preclinical

Molecular Formula: C16H19N5O4S

Molecular Weight: 377.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1

Standard InChI:  InChI=1S/C16H19N5O4S/c1-10(22)15(18)16(23)21-26(24,25)6-5-11-3-2-4-12(7-11)13-8-14(17)20-9-19-13/h2-10,15,22H,18H2,1H3,(H,21,23)(H2,17,19,20)/b6-5+/t10-,15+/m1/s1

Standard InChI Key:  KUPGDBTUKULRSA-ISPAPPPSSA-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: 377.43

Molecular Weight (Monoisotopic): 377.1158

AlogP: -0.15

#Rotatable Bonds: 6

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: 2.94

CX Basic pKa: 6.48

CX LogP: -1.48

CX LogD: -1.27

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -0.44

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