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

ID: ALA4208219

Chembl Id: CHEMBL4208219

PubChem CID: 145978650

Max Phase: Preclinical

Molecular Formula: C14H18N4O2

Molecular Weight: 274.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O[C@@H]1[C@H](O)CN[C@@H]1CCn1cc(-c2ccccc2)nn1

Standard InChI:  InChI=1S/C14H18N4O2/c19-13-8-15-11(14(13)20)6-7-18-9-12(16-17-18)10-4-2-1-3-5-10/h1-5,9,11,13-15,19-20H,6-8H2/t11-,13-,14+/m1/s1

Standard InChI Key:  YYZVJMLBLABEPC-BNOWGMLFSA-N

Alternative Forms

1. Parent:

   

   ALA4208219

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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: 274.32

Molecular Weight (Monoisotopic): 274.1430

AlogP: 0.03

#Rotatable Bonds: 4

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: 13.37

CX Basic pKa: 9.96

CX LogP: 0.38

CX LogD: -2.11

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -0.25

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