ID: ALA403853

Max Phase: Preclinical

Molecular Formula: C6H12N2O6S

Molecular Weight: 240.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S1(=O)NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)C(O)N21

Standard InChI:  InChI=1S/C6H12N2O6S/c9-3-2-1-7-15(13,14)8(2)6(12)5(11)4(3)10/h2-7,9-12H,1H2/t2-,3-,4+,5-,6?/m1/s1

Standard InChI Key:  POMZIHCIGJAORG-GASJEMHNSA-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: 240.24

Molecular Weight (Monoisotopic): 240.0416

AlogP: -4.08

#Rotatable Bonds: 0

Polar Surface Area: 130.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.63

CX Basic pKa: 0.10

CX LogP: -3.86

CX LogD: -3.86

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.29

Np Likeness Score: 0.71

References

1. Benltifa M, García Moreno MI, Ortiz Mellet C, García Fernández JM, Wadouachi A..  (2008)  Synthesis and evaluation of sulfamide-type indolizidines as glycosidase inhibitors.,  18  (9): [PMID:18420407] [10.1016/j.bmcl.2008.04.004]

Source

Source(1):

• Scientific Literature