N1,N6-bis(1,3-bis((1-(((2R,3S,4R)-3,4-dihydroxypyrrolidin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)methoxy)-2-(((1-(((2R,3S,4R)-3,4-dihydroxypyrrolidin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)propan-2-yl)adipamide

ID: ALA4776867

Chembl Id: CHEMBL4776867

PubChem CID: 162643206

Max Phase: Preclinical

Molecular Formula: C62H100N26O20

Molecular Weight: 1529.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCC(=O)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)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

Standard InChI:  InChI=1S/C62H100N26O20/c89-47-5-63-41(55(47)97)17-83-11-35(71-77-83)23-103-29-61(30-104-24-36-12-84(78-72-36)18-42-56(98)48(90)6-64-42,31-105-25-37-13-85(79-73-37)19-43-57(99)49(91)7-65-43)69-53(95)3-1-2-4-54(96)70-62(32-106-26-38-14-86(80-74-38)20-44-58(100)50(92)8-66-44,33-107-27-39-15-87(81-75-39)21-45-59(101)51(93)9-67-45)34-108-28-40-16-88(82-76-40)22-46-60(102)52(94)10-68-46/h11-16,41-52,55-60,63-68,89-94,97-102H,1-10,17-34H2,(H,69,95)(H,70,96)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55+,56+,57+,58+,59+,60+/m1/s1

Standard InChI Key:  RQNKZUIHHGZDMT-MUJKREFXSA-N

Alternative Forms

1. Parent:

   

   ALA4776867

   ---

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

Calculated Properties

Molecular Weight: 1529.64

Molecular Weight (Monoisotopic): 1528.7607

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