(2S,3S,4R)-2-((4-((trimethylsilyl)methyl)-1H-1,2,3-triazol-1-yl)methyl)pyrrolidine-3,4-diol

ID: ALA4214151

Chembl Id: CHEMBL4214151

PubChem CID: 145972263

Max Phase: Preclinical

Molecular Formula: C11H22N4O2Si

Molecular Weight: 270.41

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[Si](C)(C)Cc1cn(C[C@@H]2NC[C@@H](O)[C@H]2O)nn1

Standard InChI:  InChI=1S/C11H22N4O2Si/c1-18(2,3)7-8-5-15(14-13-8)6-9-11(17)10(16)4-12-9/h5,9-12,16-17H,4,6-7H2,1-3H3/t9-,10+,11-/m0/s1

Standard InChI Key:  WFLDAVGPMGGPEF-AXFHLTTASA-N

Alternative Forms

  1. Parent:

    ALA4214151

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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

Associated Targets(non-human)

Alpha-galactosidase (362 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLB1 Beta-galactosidase (500 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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

Calculated Properties

Molecular Weight: 270.41Molecular Weight (Monoisotopic): 270.1512AlogP: #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, Moreno-Clavijo E, Robina I, Ide D, Kato A, Moreno-Vargas AJ..  (2017)  Tuning of β-glucosidase and α-galactosidase inhibition by generation and in situ screening of a library of pyrrolidine-triazole hybrid molecules.,  138  [PMID:28692917] [10.1016/j.ejmech.2017.06.055]

Source