5-Chloro-N-(4-((1-isopropyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)oxy)phenyl)-2-methoxybenzenesulfonamide

ID: ALA4866473

PubChem CID: 164620559

Max Phase: Preclinical

Molecular Formula: C25H22ClN5O4S

Molecular Weight: 524.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3c(C(C)C)nnc23)cc1

Standard InChI:  InChI=1S/C25H22ClN5O4S/c1-15(2)23-28-29-24-25(27-19-6-4-5-7-20(19)31(23)24)35-18-11-9-17(10-12-18)30-36(32,33)22-14-16(26)8-13-21(22)34-3/h4-15,30H,1-3H3

Standard InChI Key:  QDDMJURMBLDTJO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4866473

   ---

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: 524.00

Molecular Weight (Monoisotopic): 523.1081

AlogP: 5.66

#Rotatable Bonds: 7

Polar Surface Area: 107.71

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.04

CX Basic pKa: 1.44

CX LogP: 4.38

CX LogD: 3.97

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.79

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