5-Chloro-N-(4-((7,8-difluoro-1-propyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)oxy)phenyl)-2-methoxybenzenesulfonamide

ID: ALA4877679

PubChem CID: 164627074

Max Phase: Preclinical

Molecular Formula: C25H20ClF2N5O4S

Molecular Weight: 559.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)nc3cc(F)c(F)cc3n12

Standard InChI:  InChI=1S/C25H20ClF2N5O4S/c1-3-4-23-30-31-24-25(29-19-12-17(27)18(28)13-20(19)33(23)24)37-16-8-6-15(7-9-16)32-38(34,35)22-11-14(26)5-10-21(22)36-2/h5-13,32H,3-4H2,1-2H3

Standard InChI Key:  OARFNQIGDBYDIP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877679

   ---

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: 559.98

Molecular Weight (Monoisotopic): 559.0893

AlogP: 5.76

#Rotatable Bonds: 8

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: 2.03

CX LogP: 4.57

CX LogD: 4.15

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.94

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