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

ID: ALA4209809

Chembl Id: CHEMBL4209809

PubChem CID: 145965670

Max Phase: Preclinical

Molecular Formula: C14H18N4O3

Molecular Weight: 290.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCc1ccc(-c2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)cc1

Standard InChI:  InChI=1S/C14H18N4O3/c19-8-9-1-3-10(4-2-9)11-6-18(17-16-11)7-12-14(21)13(20)5-15-12/h1-4,6,12-15,19-21H,5,7-8H2/t12-,13-,14+/m1/s1

Standard InChI Key:  UVLCRTIAHMWRGK-MCIONIFRSA-N

Alternative Forms

1. Parent:

   

   ALA4209809

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 290.32

Molecular Weight (Monoisotopic): 290.1379

AlogP: -0.87

#Rotatable Bonds: 4

Polar Surface Area: 103.43

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.33

CX Basic pKa: 9.33

CX LogP: -0.45

CX LogD: -2.36

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.58

Np Likeness Score: -0.04

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

Source(1):

• Scientific Literature