FRL

1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

Created:2005-02-07
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count2
Bond Count54
Aromatic Bond Count22
2D diagram of FRL

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Toggle HydrogenToggle Labels

Chemical Component Summary

Name1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
SynonymsFR266364
Systematic Name (OpenEye OEToolkits)1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxy-pentan-3-yl]imidazole-4-carboxamide
FormulaC22 H21 Cl N4 O3
Molecular Weight424.88
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N)c1ncn(c1)C(C(O)C)CCc2cccc3nc(oc23)c4ccc(Cl)cc4
SMILESCACTVS3.341C[CH](O)[CH](CCc1cccc2nc(oc12)c3ccc(Cl)cc3)n4cnc(c4)C(N)=O
SMILESOpenEye OEToolkits1.5.0CC(C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc4)C(=O)N)O
Canonical SMILESCACTVS3.341 C[C@H](O)[C@H](CCc1cccc2nc(oc12)c3ccc(Cl)cc3)n4cnc(c4)C(N)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@@H](C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc4)C(=O)N)O
InChIInChI1.03 InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19-/m0/s1
InChIKeyInChI1.03 SMFRBBHLVBWHGB-DJJJIMSYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07786 
Name1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
Groups experimental
Synonyms1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

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...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
PubChem 46937091