ID: ALA4795488

Max Phase: Preclinical

Molecular Formula: C92H142N44O20

Molecular Weight: 2184.44

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCCC(=O)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)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/C92H142N44O20/c137-77-23-93-71(85(77)145)41-131-29-59(101-119-131)9-3-17-125-35-65(107-113-125)47-151-53-91(54-152-48-66-36-126(114-108-66)18-4-10-60-30-132(120-102-60)42-72-86(146)78(138)24-94-72,55-153-49-67-37-127(115-109-67)19-5-11-61-31-133(121-103-61)43-73-87(147)79(139)25-95-73)99-83(143)15-1-2-16-84(144)100-92(56-154-50-68-38-128(116-110-68)20-6-12-62-32-134(122-104-62)44-74-88(148)80(140)26-96-74,57-155-51-69-39-129(117-111-69)21-7-13-63-33-135(123-105-63)45-75-89(149)81(141)27-97-75)58-156-52-70-40-130(118-112-70)22-8-14-64-34-136(124-106-64)46-76-90(150)82(142)28-98-76/h29-40,71-82,85-90,93-98,137-142,145-150H,1-28,41-58H2,(H,99,143)(H,100,144)/t71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,85-,86-,87-,88-,89-,90-/m0/s1

Standard InChI Key:  HKHNHXVPPORJPS-OTIYRZJJSA-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: 2184.44

Molecular Weight (Monoisotopic): 2183.1447

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