ID: ALA2311922

Max Phase: Preclinical

Molecular Formula: C19H19ClN4O4S

Molecular Weight: 434.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)cc3c2)c1

Standard InChI:  InChI=1S/C19H19ClN4O4S/c1-10(25)17(21)19(26)24-29(27,28)14-4-2-3-11(8-14)12-5-6-15-13(7-12)9-16(20)23-18(15)22/h2-10,17,25H,21H2,1H3,(H2,22,23)(H,24,26)/t10-,17+/m1/s1

Standard InChI Key:  BTVLHQLQEFSMDM-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: 434.91

Molecular Weight (Monoisotopic): 434.0816

AlogP: 1.65

#Rotatable Bonds: 5

Polar Surface Area: 148.40

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.88

CX Basic pKa: 6.37

CX LogP: 0.69

CX LogD: 0.66

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -0.60

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