EMD

5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLIN-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE

Created:2001-04-20
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count56
Aromatic Bond Count12
2D diagram of EMD

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Chemical Component Summary

Name5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLIN-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE
Systematic Name (OpenEye OEToolkits)(6R)-5-[1-(3,4-dimethoxyphenyl)carbonyl-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
FormulaC22 H23 N3 O4 S
Molecular Weight425.501
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1SC(C(=NN1)c2cc4c(cc2)N(C(=O)c3ccc(OC)c(OC)c3)CCC4)C
SMILESCACTVS3.341COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[CH]4C
SMILESOpenEye OEToolkits1.5.0CC1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC
Canonical SMILESCACTVS3.341 COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[C@@H]4C
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@@H]1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC
InChIInChI1.03 InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1
InChIKeyInChI1.03 IZLRMTJLQCLMKF-CYBMUJFWSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB03944 
Name5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One
Groups experimental
Synonyms5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Troponin C, slow skeletal and cardiac musclesMDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGCISTKELGKVMRMLGQ...unknown
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
PubChem 446286