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

ID: ALA5285408

Max Phase: Preclinical

Molecular Formula: C22H17N7O3S2

Molecular Weight: 491.56

Names and Identifiers

Canonical SMILES:  O=C(CSc1nc2ccccc2n2cnnc12)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1

Standard InChI:  InChI=1S/C22H17N7O3S2/c30-20(13-33-22-21-27-24-14-29(21)18-6-2-1-5-17(18)26-22)25-15-8-10-16(11-9-15)34(31,32)28-19-7-3-4-12-23-19/h1-12,14H,13H2,(H,23,28)(H,25,30)

Standard InChI Key:  LHFXYOYUZZPXSR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285408

   ---

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: 491.56

Molecular Weight (Monoisotopic): 491.0834

AlogP: 3.20

#Rotatable Bonds: 7

Polar Surface Area: 131.24

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.01

CX Basic pKa: 1.44

CX LogP: 1.67

CX LogD: 1.24

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -2.28

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