FR5

1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMIDAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

Created:2002-12-13
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count1
Bond Count70
Aromatic Bond Count25
2D diagram of FR5

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Chemical Component Summary

Name1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMIDAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
SynonymsFR235999
Systematic Name (OpenEye OEToolkits)1-[(2R)-1-hydroxy-4-[6-[3-(1-methylbenzimidazol-2-yl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide
FormulaC27 H29 N7 O3
Molecular Weight499.564
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N)c1ncn(c1)C(CO)CCn3c2cc(ccc2cc3)NC(=O)CCc4nc5ccccc5n4C
SMILESCACTVS3.341Cn1c(CCC(=O)Nc2ccc3ccn(CC[CH](CO)n4cnc(c4)C(N)=O)c3c2)nc5ccccc15
SMILESOpenEye OEToolkits1.5.0Cn1c2ccccc2nc1CCC(=O)Nc3ccc4ccn(c4c3)CCC(CO)n5cc(nc5)C(=O)N
Canonical SMILESCACTVS3.341 Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(c4)C(N)=O)c3c2)nc5ccccc15
Canonical SMILESOpenEye OEToolkits1.5.0 Cn1c2ccccc2nc1CCC(=O)Nc3ccc4ccn(c4c3)CC[C@H](CO)n5cc(nc5)C(=O)N
InChIInChI1.03 InChI=1S/C27H29N7O3/c1-32-23-5-3-2-4-21(23)31-25(32)8-9-26(36)30-19-7-6-18-10-12-33(24(18)14-19)13-11-20(16-35)34-15-22(27(28)37)29-17-34/h2-7,10,12,14-15,17,20,35H,8-9,11,13,16H2,1H3,(H2,28,37)(H,30,36)/t20-/m1/s1
InChIKeyInChI1.03 MBHAURHGCAJBCN-HXUWFJFHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL93280
PubChem 447342
ChEMBL CHEMBL93280