ID: ALA3919261

Max Phase: Preclinical

Molecular Formula: C24H46N2O5S

Molecular Weight: 474.71

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H46N2O5S/c1-20(28)31-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-25-24(32)26-18-22(29)23(30)21(26)19-27/h21-23,27,29-30H,2-19H2,1H3,(H,25,32)/t21-,22-,23-/m1/s1

Standard InChI Key:  VFFKFXDQHPLRHS-DNVJHFABSA-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: 474.71

Molecular Weight (Monoisotopic): 474.3127

AlogP: 3.28

#Rotatable Bonds: 18

Polar Surface Area: 102.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.23

CX Basic pKa:

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.14

Np Likeness Score: 0.35

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