PEMETREXED

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01BA04
UNII 04Q9AIZ7NO
EPA CompTox DTXSID2048329

Structure

InChI Key WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
Smiles Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChI
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21N5O6
Molecular Weight 427.42
AlogP 0.67
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 191.26
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Ligase
- 11.74-70 - 380 -
Enzyme Oxidoreductase
- 68-460 - 7-560 -
Enzyme Transferase
- 70 - 1.3-550 -
Enzyme
- 68-460 - 1.3-550 -
Membrane receptor
- 42-894 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC19 family of vitamin transporters
- 23.8-138 - - 60
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC46 family of folate transporters
- 8.3-66.8 - 94-259 40-85
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- 4.94-974 - - -
Homo sapiens
- 8.3-894 - 7-340 40-85
Mus musculus
- 22 - - -
Toxoplasma gondii
- 430-460 - - -

Cross References

Resources Reference
ChEBI 63616
ChEMBL CHEMBL225072
DrugBank DB00642
DrugCentral 2073
FDA SRS 04Q9AIZ7NO
Guide to Pharmacology 6837
PDB LYA
PubChem 135410875
SureChEMBL SCHEMBL7968
ZINC ZINC000001540998
CONTENTS