ID: ALA3944991

Max Phase: Preclinical

Molecular Formula: C10H20N2O3S

Molecular Weight: 248.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCNC(=S)N1C[C@H](O)[C@@H](O)[C@@H]1CO

Standard InChI:  InChI=1S/C10H20N2O3S/c1-2-3-4-11-10(16)12-5-8(14)9(15)7(12)6-13/h7-9,13-15H,2-6H2,1H3,(H,11,16)/t7-,8-,9-/m0/s1

Standard InChI Key:  IVNBEGUEJZHZPO-CIUDSAMLSA-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: 248.35

Molecular Weight (Monoisotopic): 248.1195

AlogP: -0.94

#Rotatable Bonds: 4

Polar Surface Area: 75.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.23

CX Basic pKa:

CX LogP: -0.54

CX LogD: -0.54

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.38

Np Likeness Score: 0.27

References

1. Mena-Barragán T, García-Moreno MI, Nanba E, Higaki K, Concia AL, Clapés P, García Fernández JM, Ortiz Mellet C..  (2016)  Inhibitor versus chaperone behaviour of d-fagomine, DAB and LAB sp(2)-iminosugar conjugates against glycosidases: A structure-activity relationship study in Gaucher fibroblasts.,  121  [PMID:26361824] [10.1016/j.ejmech.2015.08.038]

Source

Source(1):

• Scientific Literature