ID: ALA4779093

Max Phase: Preclinical

Molecular Formula: C57H88N28O12

Molecular Weight: 1357.52

Molecule Type: Unknown

Representations

Canonical SMILES:  O[C@@H]1[C@H](O)CN[C@H]1Cn1cc(CCCn2cc(COCC(COCc3cn(CCCc4cn(C[C@@H]5NC[C@@H](O)[C@H]5O)nn4)nn3)(COCc3cn(CCCc4cn(C[C@@H]5NC[C@@H](O)[C@H]5O)nn4)nn3)COCc3cn(CCCc4cn(C[C@@H]5NC[C@@H](O)[C@H]5O)nn4)nn3)nn2)nn1

Standard InChI:  InChI=1S/C57H88N28O12/c86-49-13-58-45(53(49)90)25-82-17-37(62-74-82)5-1-9-78-21-41(66-70-78)29-94-33-57(34-95-30-42-22-79(71-67-42)10-2-6-38-18-83(75-63-38)26-46-54(91)50(87)14-59-46,35-96-31-43-23-80(72-68-43)11-3-7-39-19-84(76-64-39)27-47-55(92)51(88)15-60-47)36-97-32-44-24-81(73-69-44)12-4-8-40-20-85(77-65-40)28-48-56(93)52(89)16-61-48/h17-24,45-56,58-61,86-93H,1-16,25-36H2/t45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56-/m0/s1

Standard InChI Key:  QYMYLZGURDJOAK-SIBAKFCOSA-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: 1357.52

Molecular Weight (Monoisotopic): 1356.7137

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