35R

1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea

Created: 2014-06-20
Last modified:  2015-07-01

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count55
Aromatic Bond Count15
2D diagram of 35R

Chemical Component Summary

Name1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea
Systematic Name (OpenEye OEToolkits)1-cyclopropyl-3-[3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
FormulaC19 H23 N7 O2
Molecular Weight381.432
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC1CC1)Nc2cnnc2c3nc4cc(ccc4n3)CN5CCOCC5
SMILESCACTVS3.385O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4ccc(CN5CCOCC5)cc4n3
SMILESOpenEye OEToolkits1.7.6c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5
Canonical SMILESCACTVS3.385 O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4ccc(CN5CCOCC5)cc4n3
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5
InChIInChI1.03 InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)
InChIKeyInChI1.03 LOLPPWBBNUVNQZ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB05169 
NameAT9283
Groups investigational
DescriptionAT9283 is an aurora Kinase inhibitor developed by Astex Therapeutics for the treatment of cancer. It was discovered and developed internally using Astex’s fragment-based drug discovery platform, Pyramid.
Synonyms
  • AT9283
  • 1-Cyclopropyl-3-[3-(5-morpholin-4-ylmethyl-1H-benzoimidazol-2-yl)-1H-pyrazol-4-yl]-urea
IndicationInvestigated for use/treatment in cancer/tumors (unspecified), leukemia (myeloid), and solid tumors.
Categories
  • Amides
  • Heterocyclic Compounds, Fused-Ring
  • Protein Kinase Inhibitors
CAS number896466-04-9

Drug Targets

NameTarget SequencePharmacological ActionActions
Aurora kinase AMDRSKENCISGPVKATAPVGGPKRVLVTQQFPCQNPLPVNSGQAQRVLCP...unknown
Aurora kinase BMAQKENSYPWPYGRQTAPSGLSTLPQRVLRKEPVTPSALVLMSRSNVQPT...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 CHEMBL495727
PubChem 135398495
ChEMBL CHEMBL495727
ChEBI CHEBI:125514
CCDC/CSD AWIVIM