ID: ALA2164034

Max Phase: Preclinical

Molecular Formula: C7H11NO5S

Molecular Weight: 221.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C7H11NO5S/c9-1-2-3(10)4(11)5-6(12-2)8-7(14)13-5/h2-6,9-11H,1H2,(H,8,14)/t2-,3-,4+,5-,6+/m1/s1

Standard InChI Key:  PZFICWFDJJJRHG-DVKNGEFBSA-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: 221.23

Molecular Weight (Monoisotopic): 221.0358

AlogP: -2.30

#Rotatable Bonds: 1

Polar Surface Area: 91.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.99

CX Basic pKa:

CX LogP: -1.19

CX LogD: -1.28

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.37

Np Likeness Score: 1.67

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