Drug General Information
Drug ID
D05CQS
Former ID
DNC000994
Drug Name
NB1011
Drug Type
Small molecular drug
Indication Breast cancer [ICD9: 174, 175; ICD10:C50] Phase 1/2 [521754]
Structure
Download
2D MOL

3D MOL

Formula
C21H25BrN3O9P
Canonical SMILES
CC(C(=O)OC)NP(=O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C=CBr)O)<br />OC3=CC=CC=C3
InChI
1S/C21H25BrN3O9P/c1-13(20(28)31-2)24-35(30,34-15-6-4-3-5-7-15)32-12-17-16(26)10-18(33-17)25-11-14(8-9-22)19(27)23-21(25)29/h3-9,11,13,16-18,26H,10,12H2,1-2H3,(H,24,30)(H,23,27,29)/b9-8+/t13-,16-,17+,18+,35?/m0/s1
InChIKey
CFBLUORPOFELCE-BACVZHSASA-N
CAS Number
CAS 443912-18-3
PubChem Compound ID
PubChem Substance ID
Target and Pathway
Target(s) Thymidylate synthase Target Info Binder [535765]
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 Metabolism
Reactome E2F mediated regulation of DNA replication
Pyrimidine biosynthesis
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 521754ClinicalTrials.gov (NCT00248404) NB1011 Administered by Continuous Infusion in Cancers That Overexpress Thymidylate Synthase (TS). U.S. National Institutes of Health.
Ref 535765Kinetic properties of human thymidylate synthase, an anticancer drug target. Biochem Biophys Res Commun. 2003 Jul 25;307(2):297-300.

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