ID: ALA3344207

Max Phase: Preclinical

Molecular Formula: C9H19NO5

Molecular Weight: 221.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCCN1C[C@@H](O)C(O)(CCO)[C@@H](O)C1

Standard InChI:  InChI=1S/C9H19NO5/c11-3-1-9(15)7(13)5-10(2-4-12)6-8(9)14/h7-8,11-15H,1-6H2/t7-,8+,9?

Standard InChI Key:  YIONLGSITYNFFU-JVHMLUBASA-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: 221.25

Molecular Weight (Monoisotopic): 221.1263

AlogP: -2.87

#Rotatable Bonds: 4

Polar Surface Area: 104.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.65

CX Basic pKa: 7.63

CX LogP: -3.27

CX LogD: -3.70

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.35

Np Likeness Score: 0.82

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