N-(4-((1-Ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)oxy)phenyl)-2,5-dimethylbenzene-sulfonamide

ID: ALA4877290

PubChem CID: 164628919

Max Phase: Preclinical

Molecular Formula: C25H23N5O3S

Molecular Weight: 473.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)nc3ccccc3n12

Standard InChI:  InChI=1S/C25H23N5O3S/c1-4-23-27-28-24-25(26-20-7-5-6-8-21(20)30(23)24)33-19-13-11-18(12-14-19)29-34(31,32)22-15-16(2)9-10-17(22)3/h5-15,29H,4H2,1-3H3

Standard InChI Key:  WFOSOZFYXYBSLY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877290

   ---

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: 473.56

Molecular Weight (Monoisotopic): 473.1522

AlogP: 5.05

#Rotatable Bonds: 6

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: 1.54

CX LogP: 4.42

CX LogD: 4.35

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.99

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