ID: ALA3899927

Max Phase: Preclinical

Molecular Formula: C22H44N2O4S

Molecular Weight: 432.67

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H44N2O4S/c25-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-23-22(29)24-17-20(27)21(28)19(24)18-26/h19-21,25-28H,1-18H2,(H,23,29)/t19-,20-,21-/m1/s1

Standard InChI Key:  XHAFKHZTZFHSJI-NJDAHSKKSA-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: 432.67

Molecular Weight (Monoisotopic): 432.3022

AlogP: 2.71

#Rotatable Bonds: 17

Polar Surface Area: 96.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.23

CX Basic pKa:

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.18

Np Likeness Score: 0.31

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