iGMDRD102

Canonical SMILES: CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(C)C3=CC=C(S3)C(=O)NC(CCC(=O)O)C(=O)O

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

InChI Key: IVTVGDXNLFLDRM-HNNXBMFYSA-N

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Standard Name
CHEMBL
Pubchem CID
KEGG Drug ID
DRUGBANK ID
Drug Status
Drug targets (TTD)
Drug Type
Standard NameRaltitrexed
CHEMBLCHEMBL225071
Pubchem CID104758
KEGG Drug IDD01064
DRUGBANK IDDB00293
Drug StatusAlone
Drug targets (TTD)DAP000759
Drug TypeSmall Molecule




Drug-model tissue-cancer distribution: Bubble Plot

STOMACtissue: STOMAC cancer: STOMACH model num: 0STOMACHtissue: STOMACH cancer: Esophagogastric Adenocarcinoma (EGC) model num: 1

Drug-gene pathway enrichments

1pharmgkb: Thiopurine Pathway, Pharmacokinetics/Pharmacodynamics1humancyc: pyrimidine deoxyribonucleotides <i>de novo</i> biosynthesis1humancyc: pyrimidine deoxyribonucleosides salvage1humancyc: superpathway of pyrimidine deoxyribonucleoside salvage1pharmgkb: Methotrexate Pathway (Cancer Cell), Pharmacodynamics1pharmgkb: Antimetabolite Pathway - Folate Cycle, Pharmacodynamics1kegg: Pyrimidine metabolism - Homo sapiens (human)1kegg: One carbon pool by folate - Homo sapiens (human)1pharmgkb: Fluoropyrimidine Pathway, Pharmacokinetics1pharmgkb: Fluoropyrimidine Pathway, Pharmacodynamics

Drug-gene GO enrichments

2MF: thymidylate synthase activity1BP: response to cytokine1BP: tetrahydrofolate interconversion1BP: response to vitamin A1BP: response to ethanol1BP: methylation1BP: immortalization of host cell by virus1BP: uracil metabolic process1BP: dUMP metabolic process1BP: response to progesterone

Drug-Gene: Aster Plot


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Gene ID
Gene Name
Model Num.
7298 TYMS 1
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Gene in drug-gene network: Network Plot

Models in Raltitrexed

Model
Level
Reference ID
Tissue
Cancer
Drug
Clinical Response
Source
EXP(TYMS) gene 22422354 STOMACH Esophagogastric Adenocarcinoma (EGC) Raltitrexed resistance or unresponsive in vivo
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