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

ID: ALA4876728

PubChem CID: 53125737

Max Phase: Preclinical

Molecular Formula: C22H17N5O3S

Molecular Weight: 431.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3cnnc23)cc1

Standard InChI:  InChI=1S/C22H17N5O3S/c1-15-6-2-5-9-20(15)31(28,29)26-16-10-12-17(13-11-16)30-22-21-25-23-14-27(21)19-8-4-3-7-18(19)24-22/h2-14,26H,1H3

Standard InChI Key:  XMRJHTGWTVCCQH-UHFFFAOYSA-N

Molfile:  

 
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    8.5501  -23.8935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4876728

   2-Methyl-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: 431.48

Molecular Weight (Monoisotopic): 431.1052

AlogP: 4.18

#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: 8.09

CX Basic pKa: 1.04

CX LogP: 3.08

CX LogD: 3.01

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.94

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