ID: ALA4215543

Max Phase: Preclinical

Molecular Formula: C6H13NO4

Molecular Weight: 163.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@@H]1N[C@H]([C@@H](O)CO)[C@@H]1O

Standard InChI:  InChI=1S/C6H13NO4/c8-1-3-6(11)5(7-3)4(10)2-9/h3-11H,1-2H2/t3-,4-,5+,6+/m0/s1

Standard InChI Key:  DVZPQZNDYFWQHJ-UNTFVMJOSA-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: 163.17

Molecular Weight (Monoisotopic): 163.0845

AlogP: -2.97

#Rotatable Bonds: 3

Polar Surface Area: 92.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.50

CX Basic pKa: 7.53

CX LogP: -2.89

CX LogD: -3.26

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.31

Np Likeness Score: 2.86

References

1. Lawande PP, Sontakke VA, Kumbhar NM, Bhagwat TR, Ghosh S, Shinde VS..  (2017)  Polyhydroxylated azetidine iminosugars: Synthesis, glycosidase inhibitory activity and molecular docking studies.,  27  (23): [PMID:29074258] [10.1016/j.bmcl.2017.10.025]

Source

Source(1):

• Scientific Literature