VERDIPERSTAT


Synonyms	AZD-3241 AZD3241 Azd 3241 Azd3241 BHV-3241 BHV-3421 Verdiperstat
Status
Molecule Category	UNKNOWN
UNII	TT3345YXVR


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	FVJCUZCRPIMVLB-UHFFFAOYSA-N
Smiles	CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]ccc21
InChI	InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H15N3O2S
Molecular Weight	253.33
AlogP	1.81
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	62.81
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	17.0

Bioactivity

Mechanism of Action	Action	Reference
Myeloperoxidase inhibitor	INHIBITOR	PubMed


Protein: Myeloperoxidase Description: Myeloperoxidase Organism : Homo sapiens P05164 ENSG00000005381

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	630-630	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of MPO (unknown origin)	Homo sapiens	630.0 nM
Inhibition of myeloperoxidase (unknown origin)	Homo sapiens	630.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL4297594
DrugBank	DB12440
FDA SRS	TT3345YXVR
Guide to Pharmacology	10052
PDB	W4Y
PubChem	11528958
SureChEMBL	SCHEMBL1536607

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).