R04

(2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H-INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE

Created:	2002-08-24
Last modified:	2011-06-04

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1 entries where R04 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	17

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Chemical Component Summary
Name	(2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H-INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE
Systematic Name (OpenEye OEToolkits)	(E)-4-[3-(4-bromophenyl)-5-fluoro-1-methyl-indazol-6-yl]oxy-N-methyl-N-prop-2-enyl-but-2-en-1-amine
Formula	C₂₂ H₂₃ Br F N₃ O
Molecular Weight	444.34
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc3ccc(c2nn(c1cc(OC/C=C/CN(C\C=C)C)c(F)cc12)C)cc3
SMILES	CACTVS	3.341	CN(CC=C)CC=CCOc1cc2n(C)nc(c3ccc(Br)cc3)c2cc1F
SMILES	OpenEye OEToolkits	1.5.0	Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)F)OCC=CCN(C)CC=C
Canonical SMILES	CACTVS	3.341	CN(CC=C)C\C=C\COc1cc2n(C)nc(c3ccc(Br)cc3)c2cc1F
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)F)OC\C=C\C[N@](C)CC=C
InChI	InChI	1.03	InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+
InChIKey	InChI	1.03	YDWPQZUWZDRRSE-AATRIKPKSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB02139
Name	(2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine
Groups	experimental
Synonyms	(2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Squalene--hopene cyclase	MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLC...	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