AK1

1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea

Created:2008-05-05
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count49
Aromatic Bond Count21
2D diagram of AK1

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

Name1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
Systematic Name (OpenEye OEToolkits)1-[5-[2-(thieno[2,3-e]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
FormulaC19 H15 F3 N6 O S2
Molecular Weight464.487
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)(F)c1cc(ccc1)NC(=O)Nc2ncc(s2)CCNc4ncnc3c4scc3
SMILESCACTVS3.341FC(F)(F)c1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3)C(F)(F)F
Canonical SMILESCACTVS3.341 FC(F)(F)c1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3)C(F)(F)F
InChIInChI1.03 InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)
InChIKeyInChI1.03 JJHXPDTVQKWKHA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07360 
Name1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
Groups experimental
Synonyms1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea

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 CHEMBL472193
PubChem 24880024
ChEMBL CHEMBL472193