PEMETREXED DISODIUM

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 2PKU919BA9
EPA CompTox DTXSID8046660
Parent Compound: PEMETREXED

Structure

InChI Key NYDXNILOWQXUOF-GXKRWWSZSA-L
Smiles Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[Na+].[Na+]
InChI
InChI=1S/C20H21N5O6.2Na/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);;/q;2*+1/p-2/t13-;;/m0../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19N5Na2O6
Molecular Weight 471.38
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

Mechanism of Action Action Reference
Dihydrofolate reductase inhibitor INHIBITOR DailyMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 27.16-74.73

Target Conservation

Protein: Dihydrofolate reductase
Description: Dihydrofolate reductase
Organism : Homo sapiens
P00374 ENSG00000228716
Protein: Thymidylate synthase
Description: Thymidylate synthase
Organism : Homo sapiens
P04818 ENSG00000176890
Protein: GAR transformylase
Description: Trifunctional purine biosynthetic protein adenosine-3
Organism : Homo sapiens
P22102 ENSG00000159131

Cross References

Resources Reference
ChEBI 63722
ChEMBL CHEMBL2360464
FDA SRS 2PKU919BA9
PDB LYA
PubChem 101068009
SureChEMBL SCHEMBL18348
ZINC ZINC01540998
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