Sodium 4-(((3-((4-cyanonaphthalen-1-yl)(methyl)amino)pyridin-4-yl)thio)methyl)-3-methoxybenzoate

ID: ALA5190525

Chembl Id: CHEMBL5190525

PubChem CID: 168281558

Max Phase: Preclinical

Molecular Formula: C26H20N3NaO3S

Molecular Weight: 455.54

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)[O-])ccc1CSc1ccncc1N(C)c1ccc(C#N)c2ccccc12.[Na+]

Standard InChI:  InChI=1S/C26H21N3O3S.Na/c1-29(22-10-9-18(14-27)20-5-3-4-6-21(20)22)23-15-28-12-11-25(23)33-16-19-8-7-17(26(30)31)13-24(19)32-2;/h3-13,15H,16H2,1-2H3,(H,30,31);/q;+1/p-1

Standard InChI Key:  GNXUKKVJHAQDQR-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: 455.54

Molecular Weight (Monoisotopic): 455.1304

AlogP: 5.87

#Rotatable Bonds: 7

Polar Surface Area: 86.45

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.82

CX Basic pKa: 5.35

CX LogP: 3.82

CX LogD: 2.05

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.35

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