ID: ALA4793871

Max Phase: Preclinical

Molecular Formula: C64H86N22O15

Molecular Weight: 1403.53

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  NC(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1

Standard InChI:  InChI=1S/C64H86N22O15/c65-64(40-96-37-46-28-81(75-69-46)13-16-93-19-22-99-49-7-1-43(2-8-49)52-31-84(78-72-52)34-55-61(90)58(87)25-66-55,41-97-38-47-29-82(76-70-47)14-17-94-20-23-100-50-9-3-44(4-10-50)53-32-85(79-73-53)35-56-62(91)59(88)26-67-56)42-98-39-48-30-83(77-71-48)15-18-95-21-24-101-51-11-5-45(6-12-51)54-33-86(80-74-54)36-57-63(92)60(89)27-68-57/h1-12,28-33,55-63,66-68,87-92H,13-27,34-42,65H2/t55-,56-,57-,58-,59-,60-,61+,62+,63+/m1/s1

Standard InChI Key:  RFKARSAQDWOGOR-GBEFMBCFSA-N

Associated Targets(Human)

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLA Tclin Alpha-galactosidase A (5444 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 1403.53Molecular Weight (Monoisotopic): 1402.6643AlogP: #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