ID: ALA4782789

Max Phase: Preclinical

Molecular Formula: C84H110N28O20

Molecular Weight: 1831.98

Molecule Type: Unknown

Representations

Canonical SMILES:  O[C@@H]1[C@H](O)CN[C@@H]1Cn1cc(-c2ccc(OCCOCCn3cc(COCC(COCc4cn(CCOCCOc5ccc(-c6cn(C[C@H]7NC[C@@H](O)[C@H]7O)nn6)cc5)nn4)(COCc4cn(COCCOc5ccc(-c6cn(C[C@H]7NC[C@@H](O)[C@H]7O)nn6)cc5)nn4)COCc4cnnn4CCOCCOc4ccc(-c5cn(C[C@H]6NC[C@@H](O)[C@H]6O)nn5)cc4)nn3)cc2)nn1

Standard InChI:  InChI=1S/C84H110N28O20/c113-76-32-85-72(80(76)117)43-107-39-68(93-101-107)56-1-9-64(10-2-56)129-27-23-121-20-17-105-36-60(90-98-105)47-125-51-84(53-127-49-62-38-111(100-92-62)55-124-26-30-132-67-15-7-59(8-16-67)71-42-110(104-96-71)46-75-83(120)79(116)35-88-75,52-126-48-61-37-106(99-91-61)18-21-122-24-28-130-65-11-3-57(4-12-65)69-40-108(102-94-69)44-73-81(118)77(114)33-86-73)54-128-50-63-31-89-97-112(63)19-22-123-25-29-131-66-13-5-58(6-14-66)70-41-109(103-95-70)45-74-82(119)78(115)34-87-74/h1-16,31,36-42,72-83,85-88,113-120H,17-30,32-35,43-55H2/t72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+/m1/s1

Standard InChI Key:  LNNPBCPMIVSJCP-QJQYWXOKSA-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: 1831.98

Molecular Weight (Monoisotopic): 1830.8451

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