(2R,2'S,3R,3'R,4S,4'S)-2,2'-(4,4'-(2-(((1-(((2S,3R,4S)-3,4-dihydroxypyrrolidin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)-2-(((1-(((2S,4R,5R)-4,5-dihydroxypyrrolidin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)propane-1,3-diyl)bis(oxy)bis(methylene)bis(1H-1,2,3-triazole-4,1-diyl))bis(methylene)dipyrrolidine-3,4-diol

ID: ALA4798313

Chembl Id: CHEMBL4798313

PubChem CID: 162675456

Max Phase: Preclinical

Molecular Formula: C37H60N16O12

Molecular Weight: 920.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O[C@H]1[C@@H](O)CN[C@@H]1Cn1cc(COCC(COCc2cn(C[C@H]3C[C@@H](O)[C@@H](O)N3)nn2)(COCc2cn(C[C@H]3NC[C@H](O)[C@@H]3O)nn2)COCc2cn(C[C@H]3NC[C@H](O)[C@@H]3O)nn2)nn1

Standard InChI:  InChI=1S/C37H60N16O12/c54-29-1-21(41-36(29)61)5-50-6-22(42-46-50)13-62-17-37(18-63-14-23-7-51(47-43-23)10-26-33(58)30(55)2-38-26,19-64-15-24-8-52(48-44-24)11-27-34(59)31(56)3-39-27)20-65-16-25-9-53(49-45-25)12-28-35(60)32(57)4-40-28/h6-9,21,26-36,38-41,54-61H,1-5,10-20H2/t21-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-/m1/s1

Standard InChI Key:  QUZFACDQMBBDEZ-NVWCLSSGSA-N

Alternative Forms

1. Parent:

   

   ALA4798313

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 920.99

Molecular Weight (Monoisotopic): 920.4577

AlogP: -7.67

#Rotatable Bonds: 24

Polar Surface Area: 369.72

Molecular Species: BASE

HBA: 28

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 28

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.53

CX Basic pKa: 9.77

CX LogP: -7.38

CX LogD: -14.59

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.03

Np Likeness Score: 0.04

References

1. Martínez-Bailén M,Carmona AT,Cardona F,Matassini C,Goti A,Kubo M,Kato A,Robina I,Moreno-Vargas AJ.  (2020)  Synthesis of multimeric pyrrolidine iminosugar inhibitors of human β-glucocerebrosidase and α-galactosidase A: First example of a multivalent enzyme activity enhancer for Fabry disease.,  192  [PMID:32146376] [10.1016/j.ejmech.2020.112173]

Source

Source(1):

• Scientific Literature