RALTITREXED

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC L01BA03
UNII FCB9EGG971
EPA CompTox DTXSID0046482

Structure

InChI Key IVTVGDXNLFLDRM-HNNXBMFYSA-N
Smiles Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1
InChI
InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22N4O6S
Molecular Weight 458.5
AlogP 1.98
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 152.69
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Thymidylate synthase inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 480-900 - - -
Enzyme Transferase
- 260-900 - 418 94.23
Membrane receptor
- 15-746 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC19 family of vitamin transporters
- 6.3-6.3 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC46 family of folate transporters
- 99.5-99.5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- 6.3-746 - - -
Homo sapiens
- 5.9-746 - - 94.23
Mus musculus
- 7-960 - - -
Pneumocystis carinii
- 530 - - -
Toxoplasma gondii
- 480-900 - - -

Target Conservation

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

Cross References

Resources Reference
ChEBI 5847
ChEMBL CHEMBL225071
DrugBank DB00293
DrugCentral 2353
FDA SRS FCB9EGG971
Human Metabolome Database HMDB0014438
Guide to Pharmacology 7403
KEGG C11372
PDB D16
PharmGKB PA131625240
PubChem 135400182
SureChEMBL SCHEMBL7438
ZINC ZINC000003832372
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