LEUCOVORIN CALCIUM

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII RPR1R4C0P4
EPA CompTox DTXSID20872448
Parent Compound: LEUCOVORIN

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

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 80.81-90.54
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 80.81-90.54

Cross References

Resources Reference
CAS NUMBER 1492-18-8
ChEBI 31340
ChEMBL CHEMBL1201138
FDA SRS RPR1R4C0P4
PubChem 78759347
SureChEMBL SCHEMBL18573
CONTENTS