PLEVITREXED

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Synonyms
Status
Molecule Category Free-form
UNII L9P2881C3H
EPA CompTox DTXSID10165351

Structure

InChI Key IEJSCSAMMLUINT-NRFANRHFSA-N
Smiles C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)c(F)c1
InChI
InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H25FN8O4
Molecular Weight 532.54
AlogP 2.06
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 170.11
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 1.4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- 24-76 - 0.44 -

Cross References

Resources Reference
ChEMBL CHEMBL126648
DrugBank DB06163
FDA SRS L9P2881C3H
Guide to Pharmacology 8278
PubChem 135430970
SureChEMBL SCHEMBL177609
ZINC ZINC000001654736
CONTENTS