N-[4-(7,8-Difluoro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yloxy)-phenyl]-2-methoxy-5-methylbenzenesulfonamide

ID: ALA4866447

PubChem CID: 164619658

Max Phase: Preclinical

Molecular Formula: C23H17F2N5O4S

Molecular Weight: 497.48

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H17F2N5O4S/c1-13-3-8-20(33-2)21(9-13)35(31,32)29-14-4-6-15(7-5-14)34-23-22-28-26-12-30(22)19-11-17(25)16(24)10-18(19)27-23/h3-12,29H,1-2H3

Standard InChI Key:  NGEFIQKYZDOIKO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4866447

   ---

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: 497.48

Molecular Weight (Monoisotopic): 497.0969

AlogP: 4.47

#Rotatable Bonds: 6

Polar Surface Area: 107.71

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.17

CX Basic pKa: 1.57

CX LogP: 3.21

CX LogD: 2.86

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.96

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