ID: ALA2316967

Max Phase: Preclinical

Molecular Formula: C18H23N5O4S

Molecular Weight: 405.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H23N5O4S/c1-11(2)17(24)16(20)18(25)23-28(26,27)7-6-12-4-3-5-13(8-12)14-9-15(19)22-10-21-14/h3-11,16-17,24H,20H2,1-2H3,(H,23,25)(H2,19,21,22)/b7-6+/t16-,17+/m0/s1

Standard InChI Key:  CKBTUCFDXHFPFY-YMPXZSTISA-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: 405.48

Molecular Weight (Monoisotopic): 405.1471

AlogP: 0.49

#Rotatable Bonds: 7

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: 6.46

CX LogP: -0.59

CX LogD: -0.39

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -0.34

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