ID: ALA403756

Max Phase: Preclinical

Molecular Formula: C8H13NO4S

Molecular Weight: 219.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1

Standard InChI:  InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1

Standard InChI Key:  DRHXTSWSUAJOJZ-JAJWTYFOSA-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: 219.26

Molecular Weight (Monoisotopic): 219.0565

AlogP: -1.04

#Rotatable Bonds: 1

Polar Surface Area: 82.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.81

CX Basic pKa: 2.29

CX LogP: -1.37

CX LogD: -1.37

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.52

Np Likeness Score: 1.05

References

1. Amorelli B, Yang C, Rempel B, Withers SG, Knapp S..  (2008)  N-Acetylhexosaminidase inhibitory properties of C-1 homologated GlcNAc- and GalNAc-thiazolines.,  18  (9): [PMID:18406613] [10.1016/j.bmcl.2008.03.067]

2. Krejzová J, Kalachova L, Šimon P, Pelantová H, Slámová K, Křen V..  (2014)  Inhibition of microbial β-N-acetylhexosaminidases by 4-deoxy- and galacto-analogues of NAG-thiazoline.,  24  (22): [PMID:25442323] [10.1016/j.bmcl.2014.09.066]

Source

Source(1):

• Scientific Literature