5-Chloro-N-[4-(7,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yloxy)-phenyl]-2-methoxybenzenesulfonamide

ID: ALA4866180

PubChem CID: 164618829

Max Phase: Preclinical

Molecular Formula: C24H20ClN5O4S

Molecular Weight: 509.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2nc3cc(C)c(C)cc3n3cnnc23)cc1

Standard InChI:  InChI=1S/C24H20ClN5O4S/c1-14-10-19-20(11-15(14)2)30-13-26-28-23(30)24(27-19)34-18-7-5-17(6-8-18)29-35(31,32)22-12-16(25)4-9-21(22)33-3/h4-13,29H,1-3H3

Standard InChI Key:  IUTJESMFPKMALH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4866180

   ---

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: 509.98

Molecular Weight (Monoisotopic): 509.0925

AlogP: 5.15

#Rotatable Bonds: 6

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: 1.46

CX LogP: 4.04

CX LogD: 3.63

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.34

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