OXALOACETATE

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Search structure


Synonyms	Anhydrous enol-oxaloacetate Bioepg NSC-77688 Oxaloacetate Oxaloacetic acid Oxosuccinic acid
Status
Molecule Category	UNKNOWN
UNII	2F399MM81J
EPA CompTox	DTXSID8021646


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

Structure


InChI Key	KHPXUQMNIQBQEV-UHFFFAOYSA-N
Smiles	O=C(O)CC(=O)C(=O)O
InChI	InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C4H4O5
Molecular Weight	132.07
AlogP	-0.89
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	91.67
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	9.0

Assay Description	Organism	Bioactivity	Reference
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	18.95 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	13.51 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.13 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.13 %
Inhibition of pyruvate carboxylase in human HepG2 cells measured upto 24 hrs by PC assay kit	Homo sapiens	100.0 nM
Inhibition of pyruvate carboxylase in human HCCLM3 cells measured upto 24 hrs by PC assay kit	Homo sapiens	100.0 nM
Inhibition of pyruvate carboxylase in human HepG2 cell lysate measured upto 24 hrs by PC assay kit	Homo sapiens	88.8 nM
Inhibition of pyruvate carboxylase in human HCCLM3 cell lysate measured upto 24 hrs by PC assay kit	Homo sapiens	88.8 nM

Cross References

Resources	Reference
ChEBI	30744
ChEMBL	CHEMBL1794791
FDA SRS	2F399MM81J
Human Metabolome Database	HMDB0000223
Guide to Pharmacology	5236
KEGG	C00036
SureChEMBL	SCHEMBL8464
ZINC	ZINC000001532521

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).