N-((4-bromophenyl)sulfonyl)-2-((3-(4-cyclopropylnaphthalen-1-yl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)acetamide

ID: ALA5284974

Max Phase: Preclinical

Molecular Formula: C27H20BrN3O4S3

Molecular Weight: 626.58

Names and Identifiers

Canonical SMILES:  O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C27H20BrN3O4S3/c28-17-7-9-18(10-8-17)38(34,35)30-24(32)15-37-27-29-25-22(13-14-36-25)26(33)31(27)23-12-11-19(16-5-6-16)20-3-1-2-4-21(20)23/h1-4,7-14,16H,5-6,15H2,(H,30,32)

Standard InChI Key:  DOVYBMLGVFODNY-UHFFFAOYSA-N

Molfile:  

 
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    3.6843    3.4320    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5284974

   ---

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: 626.58

Molecular Weight (Monoisotopic): 624.9799

AlogP: 5.84

#Rotatable Bonds: 7

Polar Surface Area: 98.13

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.12

CX Basic pKa: ┄

CX LogP: 6.47

CX LogD: 5.53

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -1.70

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