ID: ALA3344203

Max Phase: Preclinical

Molecular Formula: C11H23NO4

Molecular Weight: 233.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCN1C[C@@H](O)C(O)(CCO)[C@@H](O)C1

Standard InChI:  InChI=1S/C11H23NO4/c1-2-3-5-12-7-9(14)11(16,4-6-13)10(15)8-12/h9-10,13-16H,2-8H2,1H3/t9-,10+,11?

Standard InChI Key:  SIJUCJGVFCTNAR-ZACCUICWSA-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: 233.31

Molecular Weight (Monoisotopic): 233.1627

AlogP: -1.06

#Rotatable Bonds: 5

Polar Surface Area: 84.16

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.65

CX Basic pKa: 8.54

CX LogP: -1.25

CX LogD: -2.42

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.49

Np Likeness Score: 0.76

References

1. Markad PR, Sonawane DP, Ghosh S, Chopade BA, Kumbhar N, Louat T, Herman J, Waer M, Herdewijn P, Dhavale DD..  (2014)  γ-Hydroxyethyl piperidine iminosugar and N-alkylated derivatives: a study of their activity as glycosidase inhibitors and as immunosuppressive agents.,  22  (21): [PMID:25305010] [10.1016/j.bmc.2014.09.034]

Source

Source(1):

• Scientific Literature