AZD5904   Click here for help

GtoPdb Ligand ID: 7728

Synonyms: AZD 5904 | AZD-5904
Compound class: Synthetic organic
Comment: AZD5904 is compound TX4 in [1]. AZD5904 was developed as a myeloperoxidase (MPO; P05164) inhibitor, but was abandoned as a clinical candidate for the treatment of inflammatory conditions involving oxidative stress. This compound is now included in AstaZeneca's Open Innovation Pharmacology Toolbox.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 107.79
Molecular weight 252.07
XLogP 2.32
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=c1[nH]c(=S)n(c2c1[nH]cn2)CC1CCCO1
Isomeric SMILES O=c1[nH]c(=S)n(c2c1[nH]cn2)C[C@H]1CCCO1
InChI InChI=1S/C10H12N4O2S/c15-9-7-8(12-5-11-7)14(10(17)13-9)4-6-2-1-3-16-6/h5-6H,1-4H2,(H,11,12)(H,13,15,17)/t6-/m1/s1
InChI Key RSPDBEVKURKEII-ZCFIWIBFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one
Synonyms Click here for help
AZD 5904 | AZD-5904
Database Links Click here for help
GtoPdb PubChem SID 223366061
PubChem CID 10264211
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