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

ID: ALA4863725

PubChem CID: 164622172

Max Phase: Preclinical

Molecular Formula: C27H26ClN5O4S

Molecular Weight: 552.06

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H26ClN5O4S/c1-5-6-25-30-31-26-27(29-21-13-16(2)17(3)14-22(21)33(25)26)37-20-10-8-19(9-11-20)32-38(34,35)24-15-18(28)7-12-23(24)36-4/h7-15,32H,5-6H2,1-4H3

Standard InChI Key:  QALCGQUMECIAMX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4863725

   ---

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: 552.06

Molecular Weight (Monoisotopic): 551.1394

AlogP: 6.10

#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: 1.93

CX LogP: 5.31

CX LogD: 4.89

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.77

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