N-(4-([1,2,4]Triazolo[4,3-a]quinoxalin-4-yloxy)phenyl)-2-chlorobenzenesulfonamide

ID: ALA4872678

PubChem CID: 53125732

Max Phase: Preclinical

Molecular Formula: C21H14ClN5O3S

Molecular Weight: 451.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccc(Oc2nc3ccccc3n3cnnc23)cc1)c1ccccc1Cl

Standard InChI:  InChI=1S/C21H14ClN5O3S/c22-16-5-1-4-8-19(16)31(28,29)26-14-9-11-15(12-10-14)30-21-20-25-23-13-27(20)18-7-3-2-6-17(18)24-21/h1-13,26H

Standard InChI Key:  MDWJXGCAABFANI-UHFFFAOYSA-N

Molfile:  

 
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    3.5951  -20.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0406  -25.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540  -25.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681  -25.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644  -24.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4459  -23.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582  -23.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641  -24.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200  -18.1323    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  5 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872678

   2-Chloro-N-(4-{[1,2,4]triazolo[4,3-A]quinoxalin-4-yloxy}phenyl)benzene-1-sulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 451.90

Molecular Weight (Monoisotopic): 451.0506

AlogP: 4.52

#Rotatable Bonds: 5

Polar Surface Area: 98.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.28

CX Basic pKa: 1.04

CX LogP: 3.17

CX LogD: 2.87

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -2.04

References

1. Lee S, Lee S, Cil O, Diez-Cecilia E, Anderson MO, Verkman AS..  (2018)  Nanomolar-Potency 1,2,4-Triazoloquinoxaline Inhibitors of the Kidney Urea Transporter UT-A1.,  61  (7.0): [PMID:29589443] [10.1021/acs.jmedchem.8b00343]

Source

Source(1):

• Scientific Literature