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

ID: ALA4867277

PubChem CID: 164620960

Max Phase: Preclinical

Molecular Formula: C22H14Cl3N5O4S

Molecular Weight: 550.81

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H14Cl3N5O4S/c1-33-19-7-2-12(23)8-20(19)35(31,32)29-13-3-5-14(6-4-13)34-22-21-28-26-11-30(21)18-10-16(25)15(24)9-17(18)27-22/h2-11,29H,1H3

Standard InChI Key:  DTPZYFMFEWGOBZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4867277

   ---

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: 550.81

Molecular Weight (Monoisotopic): 548.9832

AlogP: 5.84

#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: 1.15

CX LogP: 4.22

CX LogD: 3.81

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.28

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