422

3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE

Created:2006-08-07
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count0
Bond Count57
Aromatic Bond Count21
2D diagram of 422

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Chemical Component Summary

Name3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE
Systematic Name (OpenEye OEToolkits)3-[5-[[4-(aminomethyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-1H-indazole-6-carbonitrile
FormulaC23 H24 N6
Molecular Weight384.477
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04N#Cc1cc2c(cc1)c(nn2)c4cc3cc(ccc3n4)CN5CCC(CC5)CN
SMILESCACTVS3.341NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)c4n[nH]c5cc(ccc45)C#N
SMILESOpenEye OEToolkits1.5.0c1cc2c(cc1CN3CCC(CC3)CN)cc([nH]2)c4c5ccc(cc5[nH]n4)C#N
Canonical SMILESCACTVS3.341 NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)c4n[nH]c5cc(ccc45)C#N
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc2c(cc1CN3CCC(CC3)CN)cc([nH]2)c4c5ccc(cc5[nH]n4)C#N
InChIInChI1.03 InChI=1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)
InChIKeyInChI1.03 WBKUBPBCFYCSRT-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07075 
Name3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE
Groups experimental
Synonyms3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Serine/threonine-protein kinase Chk1MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPE...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
Pharos CHEMBL221181
PubChem 135525556
ChEMBL CHEMBL221181