ID: ALA4214083

Max Phase: Preclinical

Molecular Formula: C13H16N4O2

Molecular Weight: 260.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@@H]1[C@H](O)CN[C@H]1c1cn(Cc2ccccc2)nn1

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

Standard InChI Key:  ZRWUNHQMAPJHOU-FRRDWIJNSA-N

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

Properties

Molecular Weight: 260.30

Molecular Weight (Monoisotopic): 260.1273

AlogP: -0.31

#Rotatable Bonds: 3

Polar Surface Area: 83.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.15

CX Basic pKa: 7.41

CX LogP: 0.16

CX LogD: -0.14

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -0.61

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