ID: ALA2164025

Max Phase: Preclinical

Molecular Formula: C10H15NO5S

Molecular Weight: 261.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1

Standard InChI:  InChI=1S/C10H15NO5S/c1-2-3-17-10-11-9-8(16-10)7(14)6(13)5(4-12)15-9/h2,5-9,12-14H,1,3-4H2/t5-,6-,7+,8-,9+/m1/s1

Standard InChI Key:  REJOLFLSCZDRST-ZEBDFXRSSA-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: 261.30

Molecular Weight (Monoisotopic): 261.0671

AlogP: -0.90

#Rotatable Bonds: 3

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: 0.23

CX LogD: 0.23

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.57

Np Likeness Score: 1.39

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