SC3

7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE

Created: 2005-08-09
Last modified:  2011-06-04

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Chemical Details

Formal Charge1
Atom Count49
Chiral Atom Count0
Bond Count52
Aromatic Bond Count16
2D diagram of SC3
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Chemical Component Summary

Name7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE
Systematic Name (OpenEye OEToolkits)1,3-dimethyl-7-(phenylmethyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione
FormulaC18 H23 N6 O2
Molecular Weight355.414
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C2N(c1nc(n(c1C(=O)N2C)Cc3ccccc3)N4CC[NH2+]CC4)C
SMILESCACTVS3.341CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O
SMILESOpenEye OEToolkits1.5.0CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C
Canonical SMILESCACTVS3.341 CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O
Canonical SMILESOpenEye OEToolkits1.5.0 CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C
InChIInChI1.03 InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1
InChIKeyInChI1.03 QFSMMXJBEBXTJP-UHFFFAOYSA-O

Drug Info: DrugBank

DrugBank IDDB08530 
Name7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE
Groups experimental
Synonyms7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE

Drug Targets

NameTarget SequencePharmacological ActionActions
Dipeptidyl peptidase 4MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLK...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 4747355, 4747357