2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylthio)-N-(4-(N-(thiazol-2-yl)sulfamoyl)phenyl)acetamide

ID: ALA5269118

Max Phase: Preclinical

Molecular Formula: C20H15N7O3S3

Molecular Weight: 497.59

Names and Identifiers

Canonical SMILES:  O=C(CSc1nc2ccccc2n2cnnc12)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1

Standard InChI:  InChI=1S/C20H15N7O3S3/c28-17(11-32-19-18-25-22-12-27(18)16-4-2-1-3-15(16)24-19)23-13-5-7-14(8-6-13)33(29,30)26-20-21-9-10-31-20/h1-10,12H,11H2,(H,21,26)(H,23,28)

Standard InChI Key:  IQYIXSWPYQHESQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5269118

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 497.59

Molecular Weight (Monoisotopic): 497.0399

AlogP: 3.27

#Rotatable Bonds: 7

Polar Surface Area: 131.24

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.77

CX Basic pKa: 1.45

CX LogP: 1.64

CX LogD: 1.09

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -2.55

References

1. Aggarwal R, Sumran G..  (2020)  An insight on medicinal attributes of 1,2,4-triazoles.,  205  [PMID:32771798] [10.1016/j.ejmech.2020.112652]

Source

Source(1):

• Scientific Literature