ID: ALA2311916

Max Phase: Preclinical

Molecular Formula: C16H20N6O3S

Molecular Weight: 376.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H20N6O3S/c1-10(17)15(19)16(23)22-26(24,25)6-5-11-3-2-4-12(7-11)13-8-14(18)21-9-20-13/h2-10,15H,17,19H2,1H3,(H,22,23)(H2,18,20,21)/b6-5+/t10-,15+/m1/s1

Standard InChI Key:  MKMPSSKQFJXBCJ-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: 376.44

Molecular Weight (Monoisotopic): 376.1318

AlogP: -0.18

#Rotatable Bonds: 6

Polar Surface Area: 167.08

Molecular Species: ZWITTERION

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.82

CX Basic pKa: 9.04

CX LogP: -1.34

CX LogD: -1.32

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -0.53

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