NOLATREXED

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Synonyms
Status
Molecule Category Free-form
UNII K75ZUN743Q
EPA CompTox DTXSID3048281

Structure

InChI Key XHWRWCSCBDLOLM-UHFFFAOYSA-N
Smiles Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1
InChI
InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12N4OS
Molecular Weight 284.34
AlogP 2.36
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 84.66
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 20.0

Pharmacology

Mechanism of Action Action Reference
Thymidylate synthase antagonist ANTAGONIST PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - 15-140 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- - - 49-140 -
Homo sapiens
- 800-810 - - -

Target Conservation

Protein: Thymidylate synthase
Description: Thymidylate synthase
Organism : Homo sapiens
P04818 ENSG00000176890

Cross References

Resources Reference
ChEMBL CHEMBL320775
DrugBank DB12912
FDA SRS K75ZUN743Q
PDB 7Z9
PubChem 135400184
SureChEMBL SCHEMBL18489
ZINC ZINC000000008107
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