(2R,3S,4R)-2-[(4-(6-Methoxynaphthalen-2-yl)-1H-1,2,3-triazol-1-yl)methyl)]-pyrrolidine-3,4-diol

ID: ALA4205735

Chembl Id: CHEMBL4205735

PubChem CID: 145977376

Max Phase: Preclinical

Molecular Formula: C18H20N4O3

Molecular Weight: 340.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2cc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)ccc2c1

Standard InChI:  InChI=1S/C18H20N4O3/c1-25-14-5-4-11-6-13(3-2-12(11)7-14)15-9-22(21-20-15)10-16-18(24)17(23)8-19-16/h2-7,9,16-19,23-24H,8,10H2,1H3/t16-,17-,18+/m1/s1

Standard InChI Key:  ZOOUMQYUSBXRNQ-KURKYZTESA-N

Alternative Forms

1. Parent:

   

   ALA4205735

   ---

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: 340.38

Molecular Weight (Monoisotopic): 340.1535

AlogP: 0.80

#Rotatable Bonds: 4

Polar Surface Area: 92.43

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.34

CX Basic pKa: 9.32

CX LogP: 1.15

CX LogD: -0.76

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -0.20

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