ID: ALA4786167

Max Phase: Preclinical

Molecular Formula: C93H141N39O30

Molecular Weight: 2285.39

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NC(COCc1cn(C[C@H]2NC[C@@H](O)[C@H]2O)nn1)(COCc1cn(C[C@H]2NC[C@@H](O)[C@H]2O)nn1)COCc1cn(C[C@H]2NC[C@@H](O)[C@H]2O)nn1)c1cc(C(=O)NC(COCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)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)cc(C(=O)NC(COCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)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)c1

Standard InChI:  InChI=1S/C93H141N39O30/c133-70-4-94-61(79(70)142)22-124-13-52(106-115-124)31-154-40-91(41-155-32-53-14-125(116-107-53)23-62-80(143)71(134)5-95-62,42-156-33-54-15-126(117-108-54)24-63-81(144)72(135)6-96-63)103-88(151)49-1-50(89(152)104-92(43-157-34-55-16-127(118-109-55)25-64-82(145)73(136)7-97-64,44-158-35-56-17-128(119-110-56)26-65-83(146)74(137)8-98-65)45-159-36-57-18-129(120-111-57)27-66-84(147)75(138)9-99-66)3-51(2-49)90(153)105-93(46-160-37-58-19-130(121-112-58)28-67-85(148)76(139)10-100-67,47-161-38-59-20-131(122-113-59)29-68-86(149)77(140)11-101-68)48-162-39-60-21-132(123-114-60)30-69-87(150)78(141)12-102-69/h1-3,13-21,61-87,94-102,133-150H,4-12,22-48H2,(H,103,151)(H,104,152)(H,105,153)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+/m1/s1

Standard InChI Key:  BRBOWQWOZAWAHQ-FDMHHSCBSA-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: 2285.39

Molecular Weight (Monoisotopic): 2284.0707

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