2-((3-(1,2,3,4-Tetrahydroisoquinoline-2-carbonyl)pyridin-4-yl)thio)propanoic acid

ID: ALA5289441

Chembl Id: CHEMBL5289441

Max Phase: Preclinical

Molecular Formula: C18H18N2O3S

Molecular Weight: 342.42

Names and Identifiers

Canonical SMILES:  CC(Sc1ccncc1C(=O)N1CCc2ccccc2C1)C(=O)O

Standard InChI:  InChI=1S/C18H18N2O3S/c1-12(18(22)23)24-16-6-8-19-10-15(16)17(21)20-9-7-13-4-2-3-5-14(13)11-20/h2-6,8,10,12H,7,9,11H2,1H3,(H,22,23)

Standard InChI Key:  NWBLKFWUMKIMTD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289441

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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: 342.42

Molecular Weight (Monoisotopic): 342.1038

AlogP: 2.85

#Rotatable Bonds: 4

Polar Surface Area: 70.50

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.22

CX Basic pKa: 4.04

CX LogP: 1.39

CX LogD: -1.18

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.87

Np Likeness Score: -1.39

References

1. Zhang J, Dong Y, Gao S, Zhang X, Liao H, Shi X, Zhang Z, Zhao T, Liang R, Qi D, Wu T, Pang J, Liu X, Zhan P..  (2022)  Design, synthesis and activity evaluation of novel lesinurad analogues containing thienopyrimidinone or pyridine substructure as human urate transporter 1 inhibitors.,  244  [PMID:36219903] [10.1016/j.ejmech.2022.114816]

Source

Source(1):

• Scientific Literature