LEUCOVORIN CALCIUM

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Search structure


Trade Names	LEUCOVORIN CALCIUM LEUCOVORIN CALCIUM LEUCOVORIN CALCIUM PRESERVATIVE FREE WELLCOVORIN
Synonyms	Anhydrous calcium folinate Calc folinate Calcii folinas Calcium folinate Calcium folinate pentahydrate Citrovorum factor Folacal Folaren Foliben Folic acid related compound a Folinate-sf calcium Folinic acid Folinic acid calcium salt pentahydrate Fusilev Lederfolat Lederfolin Leucosar Leucovorin calcium Leucovorin calcium pentahydrate Leucovorin calcium preservative free NSC-3590 Rescufolin Rescuvolin Tonofolin Wellcovorin
Status
Molecule Category	Salt-form
UNII	RPR1R4C0P4
EPA CompTox	DTXSID20872448
Parent Compound:	LEUCOVORIN


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

Structure


InChI Key	KVUAALJSMIVURS-ZEDZUCNESA-L
Smiles	Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2]
InChI	InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12?,13-;/m0./s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H21CaN7O7
Molecular Weight	511.51
AlogP	-0.73
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	10.0
Polar Surface Area	219.84
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	34.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM	Cricetulus griseus	80.81 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM	Cricetulus griseus	90.54 %
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	-0.23 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	30.5 %
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	0.03 %		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	0.03 %

Cross References

Resources	Reference
ChEBI	31340
ChEMBL	CHEMBL1201138
FDA SRS	RPR1R4C0P4
PubChem	78759347
SureChEMBL	SCHEMBL18573

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).