ID: ALA2164024

Max Phase: Preclinical

Molecular Formula: C15H31NO4

Molecular Weight: 289.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-11-13(18)15(20)14(19)12(10-17)16-11/h11-20H,2-10H2,1H3/t11-,12-,13+,14-,15-/m1/s1

Standard InChI Key:  PMSTUSHNMMAWCI-UXXRCYHCSA-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: 289.42

Molecular Weight (Monoisotopic): 289.2253

AlogP: 0.54

#Rotatable Bonds: 9

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: 12.86

CX Basic pKa: 8.35

CX LogP: 1.17

CX LogD: 0.17

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.40

Np Likeness Score: 1.65

References

1. Castilla J, Rísquez R, Cruz D, Higaki K, Nanba E, Ohno K, Suzuki Y, Díaz Y, Ortiz Mellet C, García Fernández JM, Castillón S..  (2012)  Conformationally-locked N-glycosides with selective β-glucosidase inhibitory activity: identification of a new non-iminosugar-type pharmacological chaperone for Gaucher disease.,  55  (15): [PMID:22762530] [10.1021/jm3006178]

2.  (2015)  Method for the treatment of pompe disease using 1-deoxynojirimycin and derivatives, 

Source

Source(2):

• Scientific Literature
• BindingDB Database