FR9

1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL-1-YL)-1-(HYDROXYMETHYL)PROPYL]-1H-IMIDAZOLE-4-CARBOXAMIDE

Created:2003-10-05
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count62
Aromatic Bond Count21
2D diagram of FR9

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Toggle HydrogenToggle Labels

Chemical Component Summary

Name1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL-1-YL)-1-(HYDROXYMETHYL)PROPYL]-1H-IMIDAZOLE-4-CARBOXAMIDE
SynonymsFR236913
Systematic Name (OpenEye OEToolkits)1-[(2R)-1-hydroxy-4-[6-(phenylmethylcarbamoylamino)indol-1-yl]butan-2-yl]imidazole-4-carboxamide
FormulaC24 H26 N6 O3
Molecular Weight446.502
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N)c1ncn(c1)C(CO)CCn3c2cc(ccc2cc3)NC(=O)NCc4ccccc4
SMILESCACTVS3.341NC(=O)c1cn(cn1)[CH](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc23
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CNC(=O)Nc2ccc3ccn(c3c2)CCC(CO)n4cc(nc4)C(=O)N
Canonical SMILESCACTVS3.341 NC(=O)c1cn(cn1)[C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc23
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)CNC(=O)Nc2ccc3ccn(c3c2)CC[C@H](CO)n4cc(nc4)C(=O)N
InChIInChI1.03 InChI=1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1
InChIKeyInChI1.03 KCCUBLLGAMGDJL-HXUWFJFHSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB02830 
NameFR236913
Groups experimental
SynonymsFR236913

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Adenosine deaminaseMAQTPAFDKPKVELHVHLDGSIKPETILYYGRRRGIALPANTAEGLLNVI...unknowninhibitor
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 CHEMBL125386
PubChem 447546
ChEMBL CHEMBL125386