mitiperstat   Click here for help

GtoPdb Ligand ID: 12154

Synonyms: AZD-4831 | AZD4831 | compound 16 [PMID: 36005476]
Compound class: Synthetic organic
Comment: Mitiperstat (AZD4831) is an irreversible and selective myeloperoxidase (MPO) inhibitor that was developed by AstraZeneca [2,2]. It is intended as a treament of patients suffering from heart failure with preserved ejection fraction (HFpEF).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 111.69
Molecular weight 334.07
XLogP 3.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(c(c1)[C@H](N)C)Cn1c(=S)[nH]c(=O)c2c1cc[nH]2
Isomeric SMILES C[C@H](c1c(ccc(c1)Cl)Cn1c2c(c(=O)[nH]c1=S)[nH]cc2)N
InChI InChI=1S/C15H15ClN4OS/c1-8(17)11-6-10(16)3-2-9(11)7-20-12-4-5-18-13(12)14(21)19-15(20)22/h2-6,8,18H,7,17H2,1H3,(H,19,21,22)/t8-/m1/s1
InChI Key BHKKSKOHRFHHIN-MRVPVSSYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[[2-[(1R)-1-aminoethyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
International Nonproprietary Names Click here for help
INN number INN
11984 mitiperstat
Synonyms Click here for help
AZD-4831 | AZD4831 | compound 16 [PMID: 36005476]
Database Links Click here for help
BindingDB Ligand 312172
CAS Registry No. 1933460-19-5 (source: WHO INN record)
GtoPdb PubChem SID 472319276
PubChem CID 121362450
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