83H

8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one

Created:2008-04-02
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count54
Aromatic Bond Count16
2D diagram of 83H

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Chemical Component Summary

Name8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one
Synonyms8-Ethyl-2,5,6,12-tetrahydro-3,10,10-trimethyl-9-oxo-pyrazolo[4'3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indole
Systematic Name (OpenEye OEToolkits)n/a
FormulaC21 H24 N4 O
Molecular Weight348.441
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C3N(c2cc1c5c(nc1cc2C3(C)C)c4nnc(c4CCC5)C)CC
SMILESCACTVS3.341CCN1C(=O)C(C)(C)c2cc3[nH]c4c(CCCc5c(C)n[nH]c45)c3cc12
SMILESOpenEye OEToolkits1.5.0CCN1c2cc3c(cc2C(C1=O)(C)C)[nH]c-4c3CCCc5c4[nH]nc5C
Canonical SMILESCACTVS3.341 CCN1C(=O)C(C)(C)c2cc3[nH]c4c(CCCc5c(C)n[nH]c45)c3cc12
Canonical SMILESOpenEye OEToolkits1.5.0 CCN1c2cc3c(cc2C(C1=O)(C)C)[nH]c-4c3CCCc5c4[nH]nc5C
InChIInChI1.03 InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)
InChIKeyInChI1.03 AOMMPEGZDRAGRC-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07266 
NameAKI-001
Groups experimental
DescriptionAKI-001 is an aurora kinase inhibitor.
SynonymsAKI-001
Categories
  • Heterocyclic Compounds, Fused-Ring
  • Protein Kinase Inhibitors
CAS number925218-37-7

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Aurora kinase AMDRSKENCISGPVKATAPVGGPKRVLVTQQFPCQNPLPVNSGQAQRVLCP...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 CHEMBL223147
PubChem 135564980
ChEMBL CHEMBL223147