Drug Information

Drug General Information
Drug ID
D07LSP
Former ID
DNC003567
Drug Name
CB-3717
Drug Type
Small molecular drug
Indication Discovery agent Investigative [530351]
Structure
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3D MOL
Formula
C24H23N5O6
Canonical SMILES
C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)N)C3=CC=C(C=C3)C(=O)NC(C<br />CC(=O)O)C(=O)O
InChI
1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
InChIKey
LTKHPMDRMUCUEB-IBGZPJMESA-N
PubChem Compound ID
1405
Target and Pathway
Target(s) Thymidylate synthase Target Info Inhibitor [530351]
Dihydrofolate reductase Target Info Inhibitor [530351]
BioCyc Pathway Pyrimidine deoxyribonucleotides biosynthesis from CTP
Pyrimidine deoxyribonucleotides de novo biosynthesis
Superpathway of pyrimidine deoxyribonucleotides de novo biosynthesis
Superpathway of pyrimidine deoxyribonucleoside salvage
DTMP de novo biosynthesis (mitochondrial)
Pyrimidine deoxyribonucleosides salvage
KEGG Pathway Pyrimidine metabolism
One carbon pool by folate
Metabolic pathways
PANTHER Pathway De novo pyrimidine deoxyribonucleotide biosynthesis
Formyltetrahydroformate biosynthesis
Pathway Interaction Database E2F transcription factor network
PathWhiz Pathway Pyrimidine MetabolismPW000024:Folate Metabolism
Pterine Biosynthesis
Reactome E2F mediated regulation of DNA replication
Pyrimidine biosynthesis
G1/S-Specific TranscriptionR-HSA-113510:E2F mediated regulation of DNA replication
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation
Metabolism of folate and pterines
G1/S-Specific Transcription
WikiPathways Trans-sulfuration and one carbon metabolism
Retinoblastoma (RB) in Cancer
One Carbon Metabolism
Integrated Pancreatic Cancer Pathway
miR-targeted genes in muscle cell - TarBase
miR-targeted genes in lymphocytes - TarBase
miR-targeted genes in leukocytes - TarBase
miR-targeted genes in epithelium - TarBase
Metabolism of nucleotides
Fluoropyrimidine Activity
References
Ref 530351J Med Chem. 2009 Aug 13;52(15):4892-902.Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents.
Ref 530351J Med Chem. 2009 Aug 13;52(15):4892-902.Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents.