ID: ALA4756866

Max Phase: Preclinical

Molecular Formula: C23H18Br2N4O3S2

Molecular Weight: 622.36

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C23H18Br2N4O3S2/c24-15-7-9-16(10-8-15)34(31,32)28-21(30)13-33-23-27-26-22(25)29(23)20-12-11-17(14-5-6-14)18-3-1-2-4-19(18)20/h1-4,7-12,14H,5-6,13H2,(H,28,30)

Standard InChI Key:  ACJMZWDXPVFOLG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 622.36

Molecular Weight (Monoisotopic): 619.9187

AlogP: 5.42

#Rotatable Bonds: 7

Polar Surface Area: 93.95

Molecular Species: ACID

HBA: 7

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: 5.65

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -1.43

References

1. Zhao T,Meng Q,Sun Z,Chen Y,Ai W,Zhao Z,Kang D,Dong Y,Liang R,Wu T,Pang J,Liu X,Zhan P.  (2020)  Novel Human Urate Transporter 1 Inhibitors as Hypouricemic Drug Candidates with Favorable Druggability.,  63  (19.0): [PMID:32897699] [10.1021/acs.jmedchem.0c00223]

2. 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