LEUCOVORIN

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Synonyms
Status
Molecule Category Free-form
UNII Q573I9DVLP
EPA CompTox DTXSID0048216

Structure

InChI Key VVIAGPKUTFNRDU-ABLWVSNPSA-N
Smiles Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChI
InChI=1S/C20H23N7O7/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)/t12?,13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23N7O7
Molecular Weight 473.45
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 SLC19 family of vitamin transporters
- - - - 60
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 740 60

Related Entries

Cross References

Resources Reference
ChEBI 15640
ChEMBL CHEMBL1679
DrugBank DB00650
DrugCentral 1232
FDA SRS Q573I9DVLP
Guide to Pharmacology 4816
PharmGKB PA450198
PubChem 135403648
SureChEMBL SCHEMBL8349
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