BFU

1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA

Created:	2000-02-10
Last modified:	2021-03-01

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1 entries where BFU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	2
Bond Count	45
Aromatic Bond Count	12

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Chemical Component Summary
Name	1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA
Synonyms	MSC204
Systematic Name (OpenEye OEToolkits)	1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoyl-phenyl)cyclopropyl]urea
Formula	C₁₈ H₁₇ Br F N₃ O₃
Molecular Weight	422.248
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc1ncc(Br)cc1)NC3CC3c2c(F)ccc(C(=O)CC)c2O
SMILES	CACTVS	3.341	CCC(=O)c1ccc(F)c([CH]2C[CH]2NC(=O)Nc3ccc(Br)cn3)c1O
SMILES	OpenEye OEToolkits	1.5.0	CCC(=O)c1ccc(c(c1O)C2CC2NC(=O)Nc3ccc(cn3)Br)F
Canonical SMILES	CACTVS	3.341	CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc3ccc(Br)cn3)c1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCC(=O)c1ccc(c(c1O)[C@@H]2C[C@@H]2NC(=O)Nc3ccc(cn3)Br)F
InChI	InChI	1.03	InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1
InChIKey	InChI	1.03	VRAJWAGCJIXJHQ-YPMHNXCESA-N

Drug Info: DrugBank

DrugBank ID	DB07451
Name	1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA
Groups	experimental
Synonyms	1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Gag-Pol polyprotein	MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGL...	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