ID: ALA4208842

Max Phase: Preclinical

Molecular Formula: C6H11NO4

Molecular Weight: 161.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1[C@H](C(=O)O)[C@H](O)[C@@H]1CO

Standard InChI:  InChI=1S/C6H11NO4/c1-7-3(2-8)5(9)4(7)6(10)11/h3-5,8-9H,2H2,1H3,(H,10,11)/t3-,4-,5+/m0/s1

Standard InChI Key:  AYHXEENBBSMYFH-VAYJURFESA-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: 161.16

Molecular Weight (Monoisotopic): 161.0688

AlogP: -1.89

#Rotatable Bonds: 2

Polar Surface Area: 81.00

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.70

CX Basic pKa: 5.95

CX LogP: -3.53

CX LogD: -4.73

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.44

Np Likeness Score: 1.24

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