R1H

tariquidar

Created:2020-08-25
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count0
Bond Count91
Aromatic Bond Count29
2D diagram of R1H

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Chemical Component Summary

Nametariquidar
Synonyms~{N}-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxy-phenyl]quinoline-3-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxy-phenyl]quinoline-3-carboxamide
FormulaC38 H38 N4 O6
Molecular Weight646.732
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c5cnc6ccccc6c5)cc3)Cc2cc1OC
SMILESOpenEye OEToolkits2.0.7COc1cc2c(cc1OC)CN(CC2)CCc3ccc(cc3)NC(=O)c4cc(c(cc4NC(=O)c5cc6ccccc6nc5)OC)OC
Canonical SMILESCACTVS3.385 COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c5cnc6ccccc6c5)cc3)Cc2cc1OC
Canonical SMILESOpenEye OEToolkits2.0.7 COc1cc2c(cc1OC)CN(CC2)CCc3ccc(cc3)NC(=O)c4cc(c(cc4NC(=O)c5cc6ccccc6nc5)OC)OC
InChIInChI1.03 InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
InChIKeyInChI1.03 LGGHDPFKSSRQNS-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB06240 
NameTariquidar
Groups investigational
SynonymsTariquidar
IndicationInvestigated for use/treatment in ovarian cancer, lung cancer, and breast cancer.
Categories
  • Drug Resistance, Multiple
  • Heterocyclic Compounds, Fused-Ring
  • P-glycoprotein inhibitors
CAS number206873-63-4

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
ATP-dependent translocase ABCB1MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLY...unknownmodulator
ATP-dependent translocase ABCB1MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLY...unknowninhibitor
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL348475
PubChem 148201
ChEMBL CHEMBL348475