Sodium 4-((3-((4-cyanonaphthalen-1-yl)oxy)pyridin-4-yl)thio)butanoate

ID: ALA5178161

Chembl Id: CHEMBL5178161

PubChem CID: 168272657

Max Phase: Preclinical

Molecular Formula: C20H15N2NaO3S

Molecular Weight: 364.43

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(Oc2cnccc2SCCCC(=O)[O-])c2ccccc12.[Na+]

Standard InChI:  InChI=1S/C20H16N2O3S.Na/c21-12-14-7-8-17(16-5-2-1-4-15(14)16)25-18-13-22-10-9-19(18)26-11-3-6-20(23)24;/h1-2,4-5,7-10,13H,3,6,11H2,(H,23,24);/q;+1/p-1

Standard InChI Key:  LIGSYZCDYFTIKT-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.43

Molecular Weight (Monoisotopic): 364.0882

AlogP: 4.86

#Rotatable Bonds: 7

Polar Surface Area: 83.21

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.48

CX Basic pKa: 4.91

CX LogP: 2.58

CX LogD: 0.41

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -1.00

References

1. Zhao Z, Liu J, Kuang P, Luo J, Surineni G, Cen X, Wu T, Cao Y, Zhou P, Pang J, Zhang Q, Chen J..  (2022)  Discovery of novel verinurad analogs as dual inhibitors of URAT1 and GLUT9 with improved Druggability for the treatment of hyperuricemia.,  229  [PMID:34998055] [10.1016/j.ejmech.2021.114092]

Source

Source(1):

• Scientific Literature