418805-02-4
Product Name:
PYR 41
Formula:
C17H13N3O7
Synonyms:
4[4-(5-Nitro-furan-2-ylmethylene)-3,5-dioxo-pyrazolidin-1-yl]-benzoic acid ethyl ester
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SAFETY INFORMATION
Signal word | Warning |
---|---|
Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H302:Acute toxicity,oral H317:Sensitisation, Skin |
Precautionary Statement Codes |
P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. |
COMPUTED DESCRIPTORS
Molecular Weight | 371.3 g/mol |
---|---|
XLogP3 | 2.3 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 7 |
Rotatable Bond Count | 5 |
Exact Mass | 371.07534976 g/mol |
Monoisotopic Mass | 371.07534976 g/mol |
Topological Polar Surface Area | 135 Ų |
Heavy Atom Count | 27 |
Formal Charge | 0 |
Complexity | 664 |
Isotope Atom Count | 0 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 1 |
Undefined Bond Stereocenter Count | 0 |
Covalently-Bonded Unit Count | 1 |
Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
PYR-41 is 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. It has a role as an EC 6.2.1.45 (E1 ubiquitin-activating enzyme) inhibitor and an antineoplastic agent. It is an ethyl ester, a member of furans, a C-nitro compound, a member of pyrazolidines and a benzoate ester.