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

ID: ALA4217020

Chembl Id: CHEMBL4217020

PubChem CID: 145971663

Max Phase: Preclinical

Molecular Formula: C13H16N4O2

Molecular Weight: 260.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O[C@H]1[C@@H](O)CN[C@@H]1Cn1cc(-c2ccccc2)nn1

Standard InChI:  InChI=1S/C13H16N4O2/c18-12-6-14-11(13(12)19)8-17-7-10(15-16-17)9-4-2-1-3-5-9/h1-5,7,11-14,18-19H,6,8H2/t11-,12+,13-/m1/s1

Standard InChI Key:  ALYWSXSJHQVCSB-FRRDWIJNSA-N

Alternative Forms

1. Parent:

   

   ALA4217020

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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: 260.30

Molecular Weight (Monoisotopic): 260.1273

AlogP: -0.36

#Rotatable Bonds: 3

Polar Surface Area: 83.20

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.34

CX Basic pKa: 9.33

CX LogP: 0.32

CX LogD: -1.59

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -0.31

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