ID: ALA3953477

Max Phase: Preclinical

Molecular Formula: C14H28N2O3S

Molecular Weight: 304.46

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H28N2O3S/c1-2-3-4-5-6-7-8-15-14(20)16-9-12(18)13(19)11(16)10-17/h11-13,17-19H,2-10H2,1H3,(H,15,20)/t11-,12-,13-/m1/s1

Standard InChI Key:  WJSUEMDFGRFGCQ-JHJVBQTASA-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: 304.46

Molecular Weight (Monoisotopic): 304.1821

AlogP: 0.62

#Rotatable Bonds: 8

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: 1.24

CX LogD: 1.24

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.39

Np Likeness Score: 0.36

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