2,5-Dimethyl-N-(4-((1-butyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)oxy)phenyl)benzenesulfonamide

ID: ALA4848692

PubChem CID: 164614905

Max Phase: Preclinical

Molecular Formula: C27H27N5O3S

Molecular Weight: 501.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)nc3ccccc3n12

Standard InChI:  InChI=1S/C27H27N5O3S/c1-4-5-10-25-29-30-26-27(28-22-8-6-7-9-23(22)32(25)26)35-21-15-13-20(14-16-21)31-36(33,34)24-17-18(2)11-12-19(24)3/h6-9,11-17,31H,4-5,10H2,1-3H3

Standard InChI Key:  NCKBFLCWNPAJQS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4848692

   ---

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: 501.61

Molecular Weight (Monoisotopic): 501.1835

AlogP: 5.83

#Rotatable Bonds: 8

Polar Surface Area: 98.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.09

CX Basic pKa: 1.52

CX LogP: 5.31

CX LogD: 5.24

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.85

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