2,5-Dimethyl-N-(4-((1-propyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)oxy)phenyl)benzenesulfon-amide

ID: ALA4874714

PubChem CID: 164626485

Max Phase: Preclinical

Molecular Formula: C26H25N5O3S

Molecular Weight: 487.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)nc3ccccc3n12

Standard InChI:  InChI=1S/C26H25N5O3S/c1-4-7-24-28-29-25-26(27-21-8-5-6-9-22(21)31(24)25)34-20-14-12-19(13-15-20)30-35(32,33)23-16-17(2)10-11-18(23)3/h5-6,8-16,30H,4,7H2,1-3H3

Standard InChI Key:  QIQKZSOZLMPMBB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874714

   ---

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: 487.59

Molecular Weight (Monoisotopic): 487.1678

AlogP: 5.44

#Rotatable Bonds: 7

Polar Surface Area: 98.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.09

CX Basic pKa: 1.52

CX LogP: 4.86

CX LogD: 4.79

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.91

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