PYR-41 (CHEBI:192973)

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ChEBI Name	PYR-41

ChEBI ID	CHEBI:192973

Definition	An ethyl ester resulting from the formal condensation of the carboxy group of 4-{4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl}benzoic acid with ethanol. It is an irreversible and cell-permeable inhibitor of ubiquitin-activating enzyme E1.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	TheOtherDave

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Formula

C17H13N3O7

Net Charge

Average Mass

371.305

Monoisotopic Mass

371.07535

InChI

InChI=1S/C17H13N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21)

InChIKey

ARGIPZKQJGFSGQ-UHFFFAOYSA-N

SMILES

[H]C(C1=CC=C(O1)[N+]([O-])=O)=C1C(=O)NN(C1=O)C1=CC=C(C=C1)C(=O)OCC

Roles Classification
Biological Role(s):	EC 6.2.1.45 (E1 ubiquitin-activating enzyme) inhibitor An EC 6.2.1.* (acid-thiol ligase) inhibitor that interferes with the action of E1 ubiquitin-activating enzyme (EC 6.2.1.45).

Application(s):	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology
Outgoing	PYR-41 (CHEBI:192973) has role antineoplastic agent (CHEBI:35610) PYR-41 (CHEBI:192973) has role EC 6.2.1.45 (E1 ubiquitin-activating enzyme) inhibitor (CHEBI:192999) PYR-41 (CHEBI:192973) is a C-nitro compound (CHEBI:35716) PYR-41 (CHEBI:192973) is a benzoate ester (CHEBI:36054) PYR-41 (CHEBI:192973) is a ethyl ester (CHEBI:23990) PYR-41 (CHEBI:192973) is a furans (CHEBI:24129) PYR-41 (CHEBI:192973) is a pyrazolidines (CHEBI:38312)

Incoming	(E)-PYR-41 (CHEBI:192998) is a PYR-41 (CHEBI:192973) (Z)-PYR-41 (CHEBI:192997) is a PYR-41 (CHEBI:192973)

IUPAC Name

ethyl 4-{4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl}benzoate

Synonyms	Sources
4-[4-(5-nitro-furan-2-ylmethylene)-3,5-dioxo-pyrazolidin-1-yl]-benzoic acid ethyl ester	ChEBI
PYR 41	ChEBI
PYR41	ChEBI
UBEI-41	SUBMITTER

Registry Number	Type	Source
418805-02-4	CAS Registry Number	ChemIDplus

Last Modified

23 August 2022

General Comment
2022-08-23	This is the entry for material with unspecified double bond stereochemistry. There are separate entries for the (E)- and (Z)-isomers of PYR-41.