XMJ

4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE

Created:2001-07-27
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count62
Aromatic Bond Count12
2D diagram of XMJ

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Chemical Component Summary

Name4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
Systematic Name (OpenEye OEToolkits)(4S)-4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
FormulaC23 H27 Cl N4 O3 S
Molecular Weight475.003
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1ccc(cc1)\C=C\S(=O)(=O)N2CC(=O)N(CC2)CC4CCN(c3ccncc3)CC4
SMILESCACTVS3.341Clc1ccc(cc1)C=C[S](=O)(=O)N2CCN(CC3CCN(CC3)c4ccncc4)C(=O)C2
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1C=CS(=O)(=O)N2CCN(C(=O)C2)CC3CCN(CC3)c4ccncc4)Cl
Canonical SMILESCACTVS3.341 Clc1ccc(cc1)\C=C\[S](=O)(=O)N2CCN(CC3CCN(CC3)c4ccncc4)C(=O)C2
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(ccc1\C=C\S(=O)(=O)[N@]2CCN(C(=O)C2)CC3CCN(CC3)c4ccncc4)Cl
InChIInChI1.03 InChI=1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+
InChIKeyInChI1.03 QLHUDNKWOSQSMK-CXUHLZMHSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB08745 
Name4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
Groups experimental
Synonyms4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Coagulation factor XMGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKK...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 446345