ID: ALA2316966

Max Phase: Preclinical

Molecular Formula: C17H21N5O4S

Molecular Weight: 391.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H21N5O4S/c1-2-14(23)16(19)17(24)22-27(25,26)7-6-11-4-3-5-12(8-11)13-9-15(18)21-10-20-13/h3-10,14,16,23H,2,19H2,1H3,(H,22,24)(H2,18,20,21)/b7-6+/t14-,16+/m1/s1

Standard InChI Key:  XIQXSKREZPNNJQ-LREFGLRZSA-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: 391.45

Molecular Weight (Monoisotopic): 391.1314

AlogP: 0.24

#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: 6.47

CX LogP: -0.96

CX LogD: -0.75

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -0.35

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