(2R,3S,4R)-2-Azidomethyl-pyrrolidine-3,4-diol

ID: ALA4216741

Chembl Id: CHEMBL4216741

PubChem CID: 145974462

Max Phase: Preclinical

Molecular Formula: C5H10N4O2

Molecular Weight: 158.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [N-]=[N+]=NC[C@H]1NC[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C5H10N4O2/c6-9-8-1-3-5(11)4(10)2-7-3/h3-5,7,10-11H,1-2H2/t3-,4-,5+/m1/s1

Standard InChI Key:  JUBJRFFISUHZBK-WDCZJNDASA-N

Alternative Forms

1. Parent:

   

   ALA4216741

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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: 158.16

Molecular Weight (Monoisotopic): 158.0804

AlogP: -1.01

#Rotatable Bonds: 2

Polar Surface Area: 101.25

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.35

CX Basic pKa: 9.21

CX LogP: -1.44

CX LogD: -3.35

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.27

Np Likeness Score: 1.97

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