ID: ALA2164027

Max Phase: Preclinical

Molecular Formula: C14H25NO5S

Molecular Weight: 319.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1

Standard InChI:  InChI=1S/C14H25NO5S/c1-2-3-4-5-6-7-21-14-15-13-12(20-14)11(18)10(17)9(8-16)19-13/h9-13,16-18H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1

Standard InChI Key:  XIVKTZYSNYPLEF-LBELIVKGSA-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: 319.42

Molecular Weight (Monoisotopic): 319.1453

AlogP: 0.88

#Rotatable Bonds: 7

Polar Surface Area: 91.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.69

CX Basic pKa:

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.60

Np Likeness Score: 1.13

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]

Source

Source(1):

• Scientific Literature