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

ID: ALA4859014

PubChem CID: 164616977

Max Phase: Preclinical

Molecular Formula: C27H26ClN5O4S

Molecular Weight: 552.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2nc3cc(C)c(C)cc3n3c(C(C)C)nnc23)cc1

Standard InChI:  InChI=1S/C27H26ClN5O4S/c1-15(2)25-30-31-26-27(29-21-12-16(3)17(4)13-22(21)33(25)26)37-20-9-7-19(8-10-20)32-38(34,35)24-14-18(28)6-11-23(24)36-5/h6-15,32H,1-5H3

Standard InChI Key:  HDROFWOYVKTLMO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4859014

   ---

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: 6.27

#Rotatable Bonds: 7

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: 1.85

CX LogP: 5.41

CX LogD: 4.99

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.70

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