ID: ALA4792910

Max Phase: Preclinical

Molecular Formula: C43H68N22O9

Molecular Weight: 1037.16

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)(COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1

Standard InChI:  InChI=1S/C43H68N22O9/c44-43(25-72-22-31-16-60(54-51-31)7-1-4-28-13-63(57-48-28)19-34-40(69)37(66)10-45-34,26-73-23-32-17-61(55-52-32)8-2-5-29-14-64(58-49-29)20-35-41(70)38(67)11-46-35)27-74-24-33-18-62(56-53-33)9-3-6-30-15-65(59-50-30)21-36-42(71)39(68)12-47-36/h13-18,34-42,45-47,66-71H,1-12,19-27,44H2/t34-,35-,36-,37-,38-,39-,40+,41+,42+/m1/s1

Standard InChI Key:  IPPFXCKDEUEEGW-DGKLZRGCSA-N

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

Properties

Molecular Weight: 1037.16

Molecular Weight (Monoisotopic): 1036.5540

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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