ID: ALA3344204

Max Phase: Preclinical

Molecular Formula: C13H27NO4

Molecular Weight: 261.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCN1C[C@@H](O)C(O)(CCO)[C@@H](O)C1

Standard InChI:  InChI=1S/C13H27NO4/c1-2-3-4-5-7-14-9-11(16)13(18,6-8-15)12(17)10-14/h11-12,15-18H,2-10H2,1H3/t11-,12+,13?

Standard InChI Key:  IPHLCPLQTFEYJN-FUNVUKJBSA-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: 261.36

Molecular Weight (Monoisotopic): 261.1940

AlogP: -0.28

#Rotatable Bonds: 7

Polar Surface Area: 84.16

Molecular Species: NEUTRAL

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: 8.49

CX LogP: -0.37

CX LogD: -1.49

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: 0.80

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