N-(4-([1,2,4]Triazolo[4,3-a]quinoxalin-4-yloxy)-phenyl)-5-chloro-2-methoxybenzenesulfonamide

ID: ALA4877908

PubChem CID: 53125727

Max Phase: Preclinical

Molecular Formula: C22H16ClN5O4S

Molecular Weight: 481.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3cnnc23)cc1

Standard InChI:  InChI=1S/C22H16ClN5O4S/c1-31-19-11-6-14(23)12-20(19)33(29,30)27-15-7-9-16(10-8-15)32-22-21-26-24-13-28(21)18-5-3-2-4-17(18)25-22/h2-13,27H,1H3

Standard InChI Key:  CUKKUXAICVDMPW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877908

   5-chloro-2-methoxy-N-[4-([1,2,4]triazolo[4,3-a]quinoxalin-4-yloxy)phenyl]benzenesulfonamide

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: 481.92

Molecular Weight (Monoisotopic): 481.0612

AlogP: 4.53

#Rotatable Bonds: 6

Polar Surface Area: 107.71

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.04

CX Basic pKa: 1.04

CX LogP: 3.01

CX LogD: 2.60

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.96

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